NH 3 inversion: Potential energy surfaces and transition states CH342L March 28, 2016
|
|
- George Peters
- 6 years ago
- Views:
Transcription
1 N 3 inversion: Potential energy surfaces and transition states C342L March 28, 2016 Last week, we used the IR spectrum of ammonia to determine the splitting of energy levels due to inversion of the umbrella bend (Figure 1). This week we re going to explore the potential energy surface. Working through these Gaussian calculations we ll characterize the reactant (and product) basins, find the transition state, determine a reaction coordinate, and understand these as minima and maxima on a potential energy surface at the end of lab. We will use our understanding of the potential energy of umbrella inversion to inform quantum mechanical models for the splitting of energy levels. All electronic structure calculations should be done using DFT with the B3LYP method and an accurate G(2d,p) basis. We ll run calculations on WebMO to use its built-in queuing protocol, but because of the special nature of these calculations, we ll need to modify our input files to get WebMO to do what we want. N N Figure 1. The inversion reaction for ammonia. It s like an umbrella flipping inside out. See. Calculation 1: Optimization of a basin Step 1: Optimized geometry Follow along on the big screen to set up a new job on an ammonia molecule. Run a Geometry Optimization Gaussian calculation, but edit your input file to look like the following (see ReacOpt.com on the lab page):
2 N 3 inversion: Potential energy surfaces and transition states C342L 2 This should only take about 10 seconds. Open up the completed job and complete the following table of geometries: Coordinate Value Sketch B1 A1 D1 Step 2: Normal modes Click New Job Using This Geometry, and run a Vibrational Frequencies calculation. Complete the following tables: Vibrational Modes Mode freq (cm -1 ) Reduced Mass (amu) Sketch Umbrella Bend N Bends (x2) Symmetric Stretch Asymmetric Stretches (x2)
3 N 3 inversion: Potential energy surfaces and transition states C342L 3 To find the reduced mass of each mode, you ll need to look at the raw output following on the big screen. Rotational Constants Label freq (cm -1 ) a b c Step 3: Orbitals Go back to your optimized geometry, and click New Job Using This Geometry, and run a Natural Bond Orbitals calculation. Complete the following table for the Natural Bond Orbitals that are occupied: Natural Bond Orbital Energy Occupancy Sketch sp 3 N sp 3 N 1s 1s N We ll pause here and talk as a class. Calculation 2: Locating a transition state Part 1: Transition state optimization: We ll use an algorithm implemented in Gaussian to find the transition state. The QST3 algorithm uses a configruation in the reactants, a configuration in the products, and a good guess at a configuration at the transition state to accurately find the saddle point between the reactants and products. Prepare a new Gaussian job on N3 using Transition State Optimization. Replace the text of your control file with (see qst3.com on the lab page):
4 N 3 inversion: Potential energy surfaces and transition states C342L 4 Make sure to replace the values for B1, A1, and D1 in your reactant and product states with the values you determined in step 1 of calculation 1. Complete the following table with data contained near the end of the raw output:
5 N 3 inversion: Potential energy surfaces and transition states C342L 5 Coordinate TS Reactant Product B1 A1 D1 Part 2: Transition state normal modes: As you did with the optimized structure in the reactant basin, perform a frequency calculation on the transition state. Complete the following table: Vibrational Modes Mode freq (cm -1 ) Reduced Mass (amu) Sketch Reaction Coordinate N Bends (x2) Symmetric Stretch Asymmetric Stretches (x2) Rotational Constants Label freq (cm -1 ) a b c
6 N 3 inversion: Potential energy surfaces and transition states C342L 6 Part 3: Transition State Natural Bond Orbitals: As in Calculation 1, part 3, determine the natural bond orbitals of the transition state. Natural Bond Orbital Energy Occupancy Sketch 2p z,n sp 2 N 1s 1s N Calculation 3: Intrinsic Reaction Coordinate Set up a calculation using the IRC Calculation (see ). Edit the input file to be (see irc.com on the lab page): This runs an IRC calculation with a limited number of steps. For a calculation with better sampling along the reaction coordinate import the Gaussian output file irc.log into WebMO and look at those results. Characterize the shape of the barrier. What is the height? ow wide is it? ow far apart are the basins? To what degree does the motion along the reaction coordinate incorporate movement of the atoms? Of the dihedral?
7 N 3 inversion: Potential energy surfaces and transition states C342L 7 Calculation 4: Coordinate Scanned PES Set up a coordinate scan calculation with an input file that looks like the one below. You ll need to edit the fixed value for the bond lengths and the scanned angles of the dihedral (see BDscan.com on the lab page): Summarizing your calculations On the contour plot in figure 2, 1) draw a point at the minimum at each basin and at the transition state, 2) draw a line for the symmetric stretches and bends at the minima and at the transitions state, 3) draw a line tracing the intrinsic reaction coordinate, and 4) draw a line tracing your coordinate scan from the fourth calculation.
8 N 3 inversion: Potential energy surfaces and transition states C342L z x1 x z1 y z1, A x 1, A Figure 2. The potential energy surface for symmetric motion in the ammonia molecule. The axes are the cartesian coordinates of the hydrogen in the xz-plane with the nitrogen atom at the origin.
Figure 1: Transition State, Saddle Point, Reaction Pathway
Computational Chemistry Workshops West Ridge Research Building-UAF Campus 9:00am-4:00pm, Room 009 Electronic Structure - July 19-21, 2016 Molecular Dynamics - July 26-28, 2016 Potential Energy Surfaces
More informationJaguar DFT Optimizations and Transition State Searches
Jaguar DFT Optimizations and Transition State Searches Density Functional Theory (DFT) is a quantum mechanical (QM) method that gives results superior to Hartree Fock (HF) in less computational time. A
More informationCHEM 344 Molecular Modeling
CHEM 344 Molecular Modeling The Use of Computational Chemistry to Support Experimental Organic Chemistry Part 1: Molecular Orbital Theory, Hybridization, & Formal Charge * all calculation data obtained
More informationComputational Chemistry Problem Set 4 Due Monday, February 22, 2011 (at the start of class) Total Number of Points = 85
Computational Chemistry Problem Set 4 Due Monday, February 22, 2011 (at the start of class) Total Number of Points = 85 Basic Technical Notes: (1) For security reasons, you are allowed to log into the
More informationTransition states and reaction paths
Transition states and reaction paths Lab 4 Theoretical background Transition state A transition structure is the molecular configuration that separates reactants and products. In a system with a single
More informationComputational Chemistry Problem Set 3 Due Monday, February 16, 2009 (at the start of class) Total Possible Points = 69
Computational Chemistry Problem Set 3 Due Monday, ebruary 16, 2009 (at the start of class) Total Possible Points = 69 Basic Technical Notes: (1) or security reasons, you are allowed to log into the ope
More informationJack Smith. Center for Environmental, Geotechnical and Applied Science. Marshall University
Jack Smith Center for Environmental, Geotechnical and Applied Science Marshall University -- Division of Science and Research WV Higher Education Policy Commission WVU HPC Summer Institute June 20, 2014
More informationComputational Chemistry Problem Set 3 Due Tuesday, February 15, 2011 (at the start of class) Total Possible Points = 69
Computational Chemistry Problem Set 3 Due Tuesday, ebruary 15, 2011 (at the start of class) Total Possible Points = 69 Basic Technical Notes: (1) or security reasons, you are allowed to log into the ope
More informationExercise 7: Reaction Mechanisms
Exercise 7: Reaction Mechanisms In this exercise, a simple S N 2 reaction is studied using quantum chemical methods: F C Cl F C Cl F C Cl + Reactant Transition State Product The goal is to determine the
More informationAppendix D Simulating Spectroscopic Bands Using Gaussian and PGopher
429 Appendix D Simulating Spectroscopic Bands Using Gaussian and PGopher This appendix contains methods for using Gaussian 09 121 and PGopher 120 to simulate vibrational and electronic bands of molecules.
More informationGeneral Chemistry Lab Molecular Modeling
PURPOSE The objectives of this experiment are PROCEDURE General Chemistry Lab Molecular Modeling To learn how to use molecular modeling software, a commonly used tool in chemical research and industry.
More informationFinal Exam. Chemistry 639 Thursday, May 9, 2002
inal Exam Your ame: Chemistry 639 Thursday, May 9, 00 SS This is your final exam. You can use your notes or a textbook but cannot discuss anything with other students. You have 3 hours to complete the
More informationIFM Chemistry Computational Chemistry 2010, 7.5 hp LAB2. Computer laboratory exercise 1 (LAB2): Quantum chemical calculations
Computer laboratory exercise 1 (LAB2): Quantum chemical calculations Introduction: The objective of the second computer laboratory exercise is to get acquainted with a program for performing quantum chemical
More informationPatrick Lestrange and James B. Foresman, York College of PA C 9 C 10 C 11 C 12 O 13 H 14
Physical Chemistry I Laboratory: Conformational Analysis of N-Boc-3-pyrrolidinol Patrick Lestrange and James B. Foresman, York College of PA C 2 C 10 C 9 O 5 C 1 C 4 C 11 C 12 N 8 C 6 C 3 O 13 O 7 H 14
More informationUsing Web-Based Computations in Organic Chemistry
10/30/2017 1 Using Web-Based Computations in Organic Chemistry John Keller UAF Department of Chemistry & Biochemistry The UAF WebMO site Practical aspects of computational chemistry theory and nomenclature
More information计算物理作业二. Excercise 1: Illustration of the convergence of the dissociation energy for H 2 toward HF limit.
计算物理作业二 Excercise 1: Illustration of the convergence of the dissociation energy for H 2 toward HF limit. In this exercise, basis indicates one of the following basis sets: STO-3G, cc-pvdz, cc-pvtz, cc-pvqz
More informationConformational energy analysis
Lab 3 Conformational energy analysis Objective This computational project deals with molecular conformations the spatial arrangement of atoms of molecules. Conformations are determined by energy, so the
More informationVibrations of Carbon Dioxide and Carbon Disulfide
Vibrations of Carbon Dioxide and Carbon Disulfide Purpose Vibration frequencies of CO 2 and CS 2 will be measured by Raman and Infrared spectroscopy. The spectra show effects of normal mode symmetries
More informationQUANTUM CHEMISTRY WITH GAUSSIAN : A VERY BRIEF INTRODUCTION (PART 2)
QUANTUM CHEMISTRY WITH GAUSSIAN : A VERY BRIEF INTRODUCTION (PART 2) TARAS V. POGORELOV AND MIKE HALLOCK SCHOOL OF CHEMICAL SCIENCES, UIUC This tutorial continues introduction to Gaussian [2]. Here we
More informationExample questions for Molecular modelling (Level 4) Dr. Adrian Mulholland
Example questions for Molecular modelling (Level 4) Dr. Adrian Mulholland 1) Question. Two methods which are widely used for the optimization of molecular geometies are the Steepest descents and Newton-Raphson
More informationFree Energy Change and Activation Barrier for a Menshutkin Reaction Including Effects of the Solvent
Proposed Exercise for the Physical Chemistry Section of the Teaching with Cache Workbook: Free Energy Change and Activation Barrier for a Menshutkin Reaction Including Effects of the Solvent Contributed
More informationDetermining the Normal Modes of Vibration
Determining the ormal Modes of Vibration Introduction vibrational modes of ammonia are shown below! 1 A 1 ) symmetric stretch! A 1 ) symmetric bend! 3a E) degenerate stretch Figure 1 Vibrational modes!
More informationThe Potential Energy Surface
The Potential Energy Surface In this section we will explore the information that can be obtained by solving the Schrödinger equation for a molecule, or series of molecules. Of course, the accuracy of
More informationInvestigation 5: Infrared Spectroscopy and Molecular Modeling
2012-13 Chemistry 120 and Chem110/IR&Modeling/Procedure 1 Investigation 5: Infrared Spectroscopy and Molecular Modeling Question: What do molecules look like and how do they move? How can we make them
More informationInvestigation 5: Infrared Spectroscopy and Molecular Modeling
2014 Chemistry 120 and Chem110/IR&Modeling/Procedure 1 Investigation 5: Infrared Spectroscopy and Molecular Modeling Question: What do molecules look like and how do they move? How can we make them vibrate?
More informationFirst Semester Organic Chemistry Five Sets of Practice Exams
First Semester Organic Chemistry Five Sets of Practice Exams 2000-2006 N Cl Prof. J. W. Keller i Cover: Molecular orbital (MO) description of the transition state of the nucleophilic substitution reaction
More informationGustavus Adolphus College. Lab #5: Computational Chemistry
CHE 372 Gustavus Adolphus College Lab #5: Computational Chemistry Introduction In this investigation we will apply the techniques of computational chemistry to several of the molecular systems that we
More informationRaman Spectroscopy of Liquids
Chemistry 357 Spring 2013 Raman Spectroscopy of Liquids Lab TA: Paul Dent pwdent@syr.edu PURPOSE: You will investigate Raman light scattering of several different molecular liquids. You will also determine
More informationCalculating Bond Enthalpies of the Hydrides
Proposed Exercise for the General Chemistry Section of the Teaching with Cache Workbook: Calculating Bond Enthalpies of the Hydrides Contributed by James Foresman, Rachel Fogle, and Jeremy Beck, York College
More informationJohn Keller Department of Chemistry & Biochemistry University of Alaska Fairbanks
10/15/2016 1 WebMO & Gaussian John Keller Department of Chemistry & Biochemistry University of Alaska Fairbanks Corrections and updates 9-5-2017 SCHEDULE 9-10 Intro and basic operation of WebMO and MOPAC
More information5.62 Physical Chemistry II Spring 2008
MIT OpenCourseWare http://ocw.mit.edu 5.62 Physical Chemistry II Spring 2008 For information about citing these materials or our Terms of Use, visit: http://ocw.mit.edu/terms. 5.62 Spring 2007 Lecture
More informationChemistry 5021/8021 Computational Chemistry 3/4 Credits Spring Semester 2000 ( Due 4 / 3 / 00 )
Chemistry 5021/8021 Computational Chemistry 3/4 Credits Spring Semester 2000 ( Due 4 / 3 / 00 ) This problem set will take longer than the last one in the sense that you may need to submit some jobs, leave,
More informationLiterature values: ΔH f, gas = % error Source: ΔH f, solid = % error. For comparison, your experimental value was ΔH f = phase:
1 Molecular Calculations Lab: Some guideline given at the bottom of page 3. 1. Use the semi-empirical AM1 method to calculate ΔH f for the compound you used in the heat of combustion experiment. Be sure
More informationCalculating NMR Chemical Shifts for beta-ionone O
Calculating NMR Chemical Shifts for beta-ionone O Molecular orbital calculations can be used to get good estimates for chemical shifts. In this exercise we will calculate the chemical shifts for beta-ionone.
More informationHarmonic Potential with Gaussian Barrier Model for Ammonia Inversion
Harmonic Potential with Gaussian Barrier Model for Ammonia Inversion Frank Rioux Department of Chemistry College of St. Benedict St. John's University Abstract The umbrella inversion in ammonia is modeled
More informationThe Hückel Approximation Consider a conjugated molecule i.e. a molecule with alternating double and single bonds, as shown in Figure 1.
The Hückel Approximation In this exercise you will use a program called Hückel to look at the p molecular orbitals in conjugated molecules. The program calculates the energies and shapes of p (pi) molecular
More informationComputational Chemistry Using the University of Alaska WebMO Site
2/7/2017 1 Computational Chemistry Using the University of Alaska WebMO Site John Keller Department of Chemistry & Biochemistry University of Alaska Fairbanks Intro and operation of WebMO and MOPAC Basic
More informationMO Calculation for a Diatomic Molecule. /4 0 ) i=1 j>i (1/r ij )
MO Calculation for a Diatomic Molecule Introduction The properties of any molecular system can in principle be found by looking at the solutions to the corresponding time independent Schrodinger equation
More informationThe Hückel Approximation
The ückel Approximation 1 In this exercise you will use a program called ückel to look at the π molecular orbitals in conjugated molecules. The program calculates the energies and shapes of π (pi) molecular
More informationConformational Analysis of n-butane
Conformational Analysis of n-butane In this exercise you will calculate the Molecular Mechanics (MM) single point energy of butane in various conformations with respect to internal rotation around the
More informationName CHM 4610/5620 Fall 2017 December 14 FINAL EXAMINATION SOLUTIONS Part I, from the Literature Reports
Name CHM 4610/5620 Fall 2017 December 14 FINAL EXAMINATION SOLUTIONS Part I, from the Literature Reports I II III IV V VI VII VIII IX X Total This exam consists of several problems. Rough point values
More informationPart 1. Answer 7 of the following 8 questions. If you answer more than 7 cross out the one you wish not to be graded. 12 points each.
Physical Chemistry Final Name Spring 2004 Prof. Shattuck Constants: h=6.626x10-34 J s h =1.054x10-34 J s 1Å=1x10-8cm=1x10-10m NA=6.022x1023 mol-1 R=8.314 J/mol K 1eV= 96.485 kj/mol Part 1. Answer 7 of
More informationLearning to Use Scigress Wagner, Eugene P. (revised May 15, 2018)
Learning to Use Scigress Wagner, Eugene P. (revised May 15, 2018) Abstract Students are introduced to basic features of Scigress by building molecules and performing calculations on them using semi-empirical
More informationExercises for Windows
Exercises for Windows CAChe User Interface for Windows Select tool Application window Document window (workspace) Style bar Tool palette Select entire molecule Select Similar Group Select Atom tool Rotate
More informationComputational Chemistry Lab Module: Conformational Analysis of Alkanes
Introduction Computational Chemistry Lab Module: Conformational Analysis of Alkanes In this experiment, we will use CAChe software package to model the conformations of butane, 2-methylbutane, and substituted
More informationExperiment 15: Atomic Orbitals, Bond Length, and Molecular Orbitals
Experiment 15: Atomic Orbitals, Bond Length, and Molecular Orbitals Introduction Molecular orbitals result from the mixing of atomic orbitals that overlap during the bonding process allowing the delocalization
More informationChemistry 5021/8021 Computational Chemistry 3/4 Credits Spring Semester 2004 ( Due 4 / 5 / 04 )
Chemistry 5021/8021 Computational Chemistry 3/4 Credits Spring Semester 2004 ( Due 4 / 5 / 04 ) This problem set will take longer than the last one in the sense that you may need to submit some jobs, leave,
More informationSupporting Information. P,N Ligands. General Information:
Supporting Information A Dynamic Kinetic C Cross Coupling for the Asymmetric Synthesis of Axially Chiral,N Ligands edro Ramírez-López, Abel Ros, *, Beatriz Estepa, Rosario Fernández, *, Béla Fiser, Enrique
More informationThe Potential Energy Surface (PES) Preamble to the Basic Force Field Chem 4021/8021 Video II.i
The Potential Energy Surface (PES) Preamble to the Basic Force Field Chem 4021/8021 Video II.i The Potential Energy Surface Captures the idea that each structure that is, geometry has associated with it
More informationChem 105 Friday Bond length qualitative Infrared spectroscopy Bond and molecular polarity Polarity and geometry Bond energy
11/7/2011 1 Chem 105 Friday 11-7-11 Bond length qualitative Infrared spectroscopy Bond and molecular polarity Polarity and geometry Bond energy Hour Exam 3 on Chap 6, 7, and 8 is this Friday, 11/11/11.
More informationNMR and IR spectra & vibrational analysis
Lab 5: NMR and IR spectra & vibrational analysis A brief theoretical background 1 Some of the available chemical quantum methods for calculating NMR chemical shifts are based on the Hartree-Fock self-consistent
More informationHints on Using the Orca Program
Computational Chemistry Workshops West Ridge Research Building-UAF Campus 9:00am-4:00pm, Room 009 Electronic Structure - July 19-21, 2016 Molecular Dynamics - July 26-28, 2016 Hints on Using the Orca Program
More informationMolecular Orbitals for Ozone
Molecular Orbitals for Ozone Purpose: In this exercise you will do semi-empirical molecular orbital calculations on ozone with the goal of understanding the molecular orbital print out provided by Spartan
More informationThe use of solvation models and the ONIOM layered approach in Gaussian.
The use of solvation models and the NIM layered approach in Gaussian. In this lab we will consider two techniques that are very useful to model larger systems: the use of solvation models to mimic systems
More informationPhotoelectron Spectroscopy of the Hydroxymethoxide Anion, H 2 C(OH)O
Supplementary Material for: Photoelectron Spectroscopy of the Hydroxymethoxide Anion, H 2 C(OH)O Allan M. Oliveira, Julia H. Lehman, Anne B. McCoy 2 and W. Carl Lineberger JILA and Department of Chemistry
More informationCovalent Bonding 10/29/2013
Bond Energies or Bond Dissociation Energies Tables 8.4 and 8.5 on page 72 gives a list of the energy required to dissociate or break bonds. This value is used to determine whether covalent bonds will form
More informationExample: H 2 O (the car file)
Example: H 2 O (the car file) As a practical example of DFT methods we calculate the energy and electronic properties of the water molecule. In order to carry out the DFT calculation you will need a set
More informationChapter 5 Predicted A-X Transition Frequencies and 2-Dimensional Torsion-Torsion Potential Energy Surfaces of HOCH 2 OO and HOC(CH 3 ) 2 OO
119 Chapter 5 Predicted A-X Transition Frequencies and 2-Dimensional Torsion-Torsion Potential Energy Surfaces of HOCH 2 OO and HOC(CH 3 ) 2 OO Abstract In Chapter 4, we presented the 1 (OH stretch) vibrational
More informationXYZ file format Protein Data Bank (pdb) file format Z - matrix
Chemistry block (exercise 1) In this exercise, students will be introduced how to preform simple quantum chemical calculations. Input files for Gaussian09. Output file structure. Geometry optimization,
More informationMolecular simulation of copper(ii)-bound organic compounds for use in metal-organic chemical vapor deposition (MOCVD) of copper films
Molecular simulation of copper(ii)-bound organic compounds for use in metal-organic chemical vapor deposition (MOCVD) of copper films Alexis A. Rivera-Montalvo Chemical Engineering Department University
More informationChemistry 2331H Friday, December 6. Workshop 30 Using IR, MS and NMR Data for Structure Elucidation
Chemistry 2331H Friday, December 6 Workshop 30 Using IR, MS and NMR Data for Structure Elucidation Fragrance chemists frequently use spectroscopic tools to try to determine what molecules are responsible
More informationName CHM 4610/5620 Fall 2016 November 15 EXAMINATION TWO SOLUTIONS
Name CHM 4610/5620 Fall 2016 November 15 EXAMINATION TWO SOLUTIONS I II III IV V Total This exam consists of several problems. Rough point values are given to help you judge the value of problems. The
More informationChemistry 14CL. Worksheet for the Molecular Modeling Workshop. (Revised FULL Version 2012 J.W. Pang) (Modified A. A. Russell)
Chemistry 14CL Worksheet for the Molecular Modeling Workshop (Revised FULL Version 2012 J.W. Pang) (Modified A. A. Russell) Structure of the Molecular Modeling Assignment The molecular modeling assignment
More informationLab #3: Choice of Theoretical Method
Lab #3: Choice of Theoretical Method These directions assume the user is familiar with the WebMO interface and can build molecules, set up calculations, etc. Exercise 1 - Determine the Proton Affinity
More informationTHE VIBRATIONAL SPECTRA OF A POLYATOMIC MOLECULE (Revised 3/27/2006)
THE VIBRATIONAL SPECTRA OF A POLYATOMIC MOLECULE (Revised 3/27/2006) 1) INTRODUCTION The vibrational motion of a molecule is quantized and the resulting energy level spacings give rise to transitions in
More informationHomework Problem Set 5 Solutions. E e + H corr (a.u.) a.) Determine the bond dissociation enthalpy of ethane in kcal/mol (1 a.u. = kcal/mol).
Chemistry 380.37 Dr. Jean M. Standard Homework Problem Set 5 Solutions 1. Given below are the sum of electronic and thermal enthalpies, E e + H corr, from Hartree-Fock calculations using a 6-31G(d) basis
More informationDetermining the Normal Modes of Vibration
Determining the ormal Modes of Vibration Introduction at the end of last lecture you determined the symmetry and activity of the vibrational modes of ammonia Γ vib 3 ) = A 1 IR, pol) + EIR,depol) the vibrational
More informationIntroductory WebMO Exercises
Introductory WebMO Exercises These directions assume no prior knowledge of e WebMO interface and provide detailed, click by click instructions on building molecules and setting up calculations. Use your
More informationCC Algebra 2H Transforming the parent function
CC Algebra H Transforming the Name: March. Open up the geometer s sketchpad document on Mr. March s website (It s under CC Algebra Unit Algebra Review). Make sure ou maimize both windows once ou open the
More informationModelling of Reaction Mechanisms KJE-3102
Modelling of Reaction Mechanisms KJE-3102 Kathrin H. Hopmann Kathrin.hopmann@uit.no Outline Potential energy surfaces Transition state optimization Reaction coordinates Imaginary frequencies Verification
More informationInfrared Spectra of Triatomics CH342L: Spectroscopy February 18, 2016
Infrared Spectra of Triatomics CH342L: Spectroscopy February 18, 2016 Infrared (IR) spectroscopy the measurement and analysis of spectral patterns observed as different vibrational modes of molecules absorb
More informationCHEM- 457: Inorganic Chemistry
CHEM- 457: Inorganic Chemistry Midterm I March 13 th, 2014 NAME This exam is comprised of six questions and is ten pages in length. Please be sure that you have a complete exam and place your name on each
More informationChem 673, Problem Set 5 Due Thursday, November 29, 2007
Chem 673, Problem Set 5 Due Thursday, November 29, 2007 (1) Trigonal prismatic coordination is fairly common in solid-state inorganic chemistry. In most cases the geometry of the trigonal prism is such
More information16.1 Molecular Vibrations
16.1 Molecular Vibrations molecular degrees of freedom are used to predict the number of vibrational modes vibrations occur as coordinated movement among many nuclei the harmonic oscillator approximation
More informationExpt MM 1. MOLECULAR MODELING AND PREDICTIONS OF EQUILIBRIUM CONSTANT FOR MENTHONE (trans) AND ISOMENTHONE (cis) ISOMERS (MM)
Expt MM 1 MOLECULAR MODELING AND PREDICTIONS OF EQUILIBRIUM CONSTANT FOR MENTHONE (trans) AND ISOMENTHONE (cis) ISOMERS (MM) Important Modification Note the software in use may be changed in 2008 to Scigress.
More informationPractice sheet #6: Molecular Shape, Hybridization, Molecular Orbitals.
CH 101/103 - Practice sheet 3/17/2014 Practice sheet #6: Molecular Shape, Hybridization, Molecular Orbitals. 1. Draw the 3D structures for the following molecules. You can omit the lone pairs on peripheral
More informationSymmetry: Translation and Rotation
Symmetry: Translation and Rotation The sixth column of the C 2v character table indicates the symmetry species for translation along (T) and rotation about (R) the Cartesian axes. y y y C 2 F v (x) T x
More information1 Introduction to Computational Chemistry (Spartan)
1 Introduction to Computational Chemistry (Spartan) Start Spartan by clicking Start / Programs / Spartan Then click File / New Exercise 1 Study of H-X-H Bond Angles (Suitable for general chemistry) Structure
More informationProject 3: Molecular Orbital Calculations of Diatomic Molecules. This project is worth 30 points and is due on Wednesday, May 2, 2018.
Chemistry 362 Spring 2018 Dr. Jean M. Standard April 20, 2018 Project 3: Molecular Orbital Calculations of Diatomic Molecules In this project, you will investigate the molecular orbitals and molecular
More informationS N 2 reaction. Br- + ClCH 3 BrCH 3 + Cl-
FY1006 Innføring i kvantefysikk og TFY4215 Kjemisk fysikk og kvantemekanikk Spring 2012 Chemical Physics Exercise 2 To be delivered by Friday 27.04.12 S N 2 reaction. Introduction Many chemical reactions
More informationIntroduction to Computational Chemistry Exercise 2
Introduction to Computational Chemistry Exercise 2 Intermolecular interactions and vibrational motion Lecturer: Antti Lignell Name Introduction In this computer exercise, we model intermolecular interactions
More informationCHEM 344 Fall 2016 Spectroscopy and WebMO Exam (75 pts)
CHEM 344 Fall 2016 Spectroscopy and WebMO Exam (75 pts) Name: TA Name: Exam Length = 90 min DO NOT REMOVE ANY PAGES FROM THIS EXAM PACKET. Directions for drawing molecules, reactions, and electron-pushing
More informationDensity Functional Theory Study on Mechanism of Forming Spiro-Geheterocyclic Ring Compound from Me 2 Ge=Ge: and Acetaldehyde
CHINESE JURNAL F CHEMICAL PHYSICS VLUME 26, NUMBER 1 FEBRUARY 27, 2013 ARTICLE Density Functional Theory Study on Mechanism of Forming Spiro-Geheterocyclic Ring Compound from Me 2 Ge=Ge: and Acetaldehyde
More information2m dx 2. The particle in a one dimensional box (of size L) energy levels are
Name: Chem 3322 test #1 solutions, out of 40 marks I want complete, detailed answers to the questions. Show all your work to get full credit. indefinite integral : sin 2 (ax)dx = x 2 sin(2ax) 4a (1) with
More informationChem What is the difference between an orbit (Bohr model) and an orbital (quantum mechanical model)?
Reading: sections 6.5-6.6 As you read this material, ask yourself the following questions: What are wave functions and orbitals, how do orbitals differ from orbits? What can we learn about an electron
More informationThis experiment is a continuation of the earlier experiment on molecular
Molecular Modeling: Experiment 2 Page 115 Bonding and Molecular Structure Experiment 2 This experiment is a continuation of the earlier experiment on molecular structure. In that experiment you used a
More informationChapter 20: Identification of Compounds
Chemists are frequently faced with the problem of identifying unknown compounds. Environmental scientists may have to identify pollutants in soils and water, synthetic chemists may want to confirm that
More informationTo visualize the three-dimensional structures of some common molecules. To obtain bond angle, bond length, and hybridization data for molecules.
Molecular Geometry PURPOSE A B C To explore some simple molecular structures. To explore the relationship between bond order and bond length. To explore resonance structures. GOALS To compare Lewis structures
More informationA. General (10 points) 2 Points Each
Chem 104A - Midterm II Total Exam Score closed text, closed notes, no calculators There are 100 total points. General advice - if you are stumped by one problem, move on to finish other problems and come
More informationSUPPLEMENTAL HOMEWORK SOLUTIONS WEEK 8
SUPPLEMETAL MEWRK SLUTIS WEEK 8 Assignment for Tuesday, March 7 th 7.36 a) + + b) + + c) 6 14 4 + 6 14 4 + + d) 6 5 3 7 + 6 5 7 + Be sure to write the correct charges for the products. 7.4 a) l + l + b)
More informationChapter: 22. Visualization: Making INPUT File and Processing of Output Results
Chapter: 22 Visualization: Making INPUT File and Processing of Output Results Keywords: visualization, input and output structure, molecular orbital, electron density. In the previous chapters, we have
More informationCHEM 1310 Reading Day Study Session. 2. How many atoms of nitrogen are in g Ba(NO3)2?
CHEM 1310 Reading Day Study Session 1. The only two significant isotopes of group 3A element gallium are 69 Ga (68.9256amu) and 71 Ga (70.9247 amu). What are the natural abundances of the two isotopes?
More informationChemistry 543--Final Exam--Keiderling May 5, pm SES
Chemistry 543--Final Exam--Keiderling May 5,1992 -- 1-5pm -- 174 SES Please answer all questions in the answer book provided. Make sure your name is clearly indicated and that the answers are clearly numbered,
More informationMass and Particle Relationships
Mass and Particle Relationships Name Lab Section Log on to the Internet. Type the following address into the location-input line of your browser: http://cheminfo.chem.ou.edu/~mra/ccli2004/srgm1.htm This
More informationMole Ratios. How can the coefficients in a chemical equation be interpreted? (g) 2NH 3. (g) + 3H 2
Why? Mole Ratios How can the coefficients in a chemical equation be interpreted? A balanced chemical equation can tell us the number of reactant and product particles (ions, atoms, molecules or formula
More informationWELCOME TO MODERN ORGANIC CHEMISTRY
WELCOME TO MODERN ORGANIC CEMISTRY Organic Chemistry, 5 th Edition L. G. Wade, Jr. Chapter 4 The Study of Chemical Reactions WAT IS A REACTION MECANISM A DESCRIPTION OF STRUCTURES AN ENERGIES OF STARTING
More information3. An Introduction to Molecular Mechanics
3. An Introduction to Molecular Mechanics Introduction When you use Chem3D to draw molecules, the program assigns bond lengths and bond angles based on experimental data. The program does not contain real
More informationChemistry 334 Part 2: Computational Quantum Chemistry
Chemistry 334 Part 2: Computational Quantum Chemistry 1. Definition Louis Scudiero, Ben Shepler and Kirk Peterson Washington State University January 2006 Computational chemistry is an area of theoretical
More informationVocabulary: covalent bond, diatomic molecule, Lewis diagram, molecule, noble gases, nonmetal, octet rule, shell, valence, valence electron
Covalent Bonds Answer Key Vocabulary: covalent bond, diatomic molecule, Lewis diagram, molecule, noble gases, nonmetal, octet rule, shell, valence, valence electron Prior Knowledge Questions (Do these
More informationPhotoinduced Water Oxidation at the Aqueous. GaN Interface: Deprotonation Kinetics of. the First Proton-Coupled Electron-Transfer Step
Supporting Information Photoinduced Water Oxidation at the Aqueous Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step Mehmed Z. Ertem,,,* eerav Kharche,,* Victor S. Batista,
More information