FACULTY OF MATHEMATICS AND NATURAL SCIENCES PHYSICAL AND THEORETICAL CHEMISTRY. (Picture courtesy of Python M)
|
|
|
- Derek Hill
- 6 years ago
- Views:
Transcription
1 1 (Picture courtesy of Python M)
2 2 Theoretical spectra of CaOCa in the two lowest electronic states B. Ostojić, University of Belgrade P. R. Bunker, Massey University, Auckland P. Schwerdtfeger, Massey University, University of Marburg A. Gertych, University of Wuppertal P. Jensen, University of Wuppertal, Massey University
3 3 The general scheme of things Potential energy surface(s) Dipole moment surface(s)... in general obtained from ab initio calculations PROGRAMS MORBID, RENNER, DR, TROVE Simulated rotation-vibration spectra
4 4 Group 2 alkaline-earth M 2 O hyper- metallic oxides
5 5 Time evolution of the project 2010 BeOBe B. Ostojić, P. Jensen, P. Schwerdtfeger, B. Assadollahzadeh, and P. R. Bunker, J. Mol. Spectrosc. 263, (2010) 2011 MgOMg B. Ostojić, P. R. Bunker, P. Schwerdtfeger, B. Assadollahzadeh, and P. Jensen, Phys. Chem. Chem. Phys. 13, (2011) CaOCa B. Ostojić, P. R. Bunker, P. Schwerdtfeger, A. Gertych, and P. Jensen:, J. Mol. Structure, in press. Near SrOSr future Not- BaOBa so- near future Rather distant future RaORa Some Maybe another column of the periodic table? time
6 6 Motivation Study of molecular clusters as a way of understanding the emergence of crystalline properties from molecular properties. Elucidation of the stability and structure of metal-rich clusters impacts on the development of new catalytic materials.
7 7 General observation The molecules BeOBe, MgOMg, and CaOCa studied ab initio thus far all have ~ X 1 g electronic ground states and lowlying ~a 3 electronic states. u T a~ 3 e( u ) Molecule T e ( a ~ 3 u )/cm -1 BeOBe 293 MgOMg 671 CaOCa 386
8 8 CaOCa ab initio calculation Calculation of three-dimensional potential energy surface, and the electric dipole moment surfaces. Multireference configuration interaction (MRCISD) approach in combination with internally contracted multireference perturbation theory (RS2C) based on full-valence complete active space selfconsistent field (FV-CASSCF) wavefunctions with a cc-pwcvqz-dk basis set for Ca and a ccpcvqz basis set for O.
9 9 Vibrational energies and B values for 40 Ca 16 O 40 Ca calculated by MORBID
10 10 Simulated spectra of 40 Ca 16 O 40 Ca ~1 X g T = 15 K ~a 3 u
11 11 Comparison with 40 Ca 16 O-spectrum T = 15 K Fundamental band of 40 Ca 16 O n 3 band of ~1 X g -state 40 Ca 16 O 40 Ca n 3 band of ~a 3 u -state 40 Ca 16 O 40 Ca n 3 band of 40 Ca 16 O 40 Ca has largest intrinsic intensity
12 12 Experiment?
13 13 Experiment! Spectra resulting from reactions of 44 Ca with 16 O 3, and of 40 Ca with 16 O 3 and with 18 O 3. The infrared spectra of the reaction products, in the 15 K nitrogen matrix, were recorded in the cm 1 region.
14 14 Experiment! Strong peaks attributed to CaOCa by Andrews and Ault: Molecule Peak wavenumbers/cm Ca 16 O 40 Ca 476, Ca 18 O 40 Ca 461, Ca 16 O 44 Ca 468, 477
15 15 Simulated spectra of 40 Ca 16 O 40 Ca ~1 X g T = 15 K Molecule Peak wavenumbers/cm Ca 16 O 40 Ca 476, Ca 18 O 40 Ca 461, Ca 16 O 44 Ca 468, 477 No reasonable assignment possible!
16 16 Simulated spectra of 40 Ca 16 O 40 Ca T = 15 K ~a 3 u Molecule Peak wavenumbers/cm Ca 16 O 40 Ca 476, Ca 18 O 40 Ca 461, Ca 16 O 44 Ca 468, 477 No reasonable assignment possible!
17 17 Conclusion: The spectra observed by Andrews and Ault are not due to CaOCa. We hope that our calculations will assist in the eventual spectroscopic characterization of CaOCa.
Hypermetallic molecules
1 Hypermetallic molecules (Picture courtesy of Python M) 2 An ab initio study of the alkaline earth oxides BeOBe, MgOMg, CaOCa, SrOSr, BaOBa, and RaORa. Bojana Ostojić (Belgrade), Per Jensen (Wuppertal),
(Picture courtesy of Python M)
(Picture courtesy of Python M) Where is Wuppertal? The Wuppertal monorail The general scheme of things (at least in this lecture.) Potential energy surface(s) Dipole moment surface(s)... in general obtained
Dipole Moment and Electronic Structure Calculations of the Electronic States of the molecular ion SiN +
Applied Physics Research; Vol. 8, No. 4; 2016 ISSN 1916-9639 E-ISSN 1916-9647 Published by Canadian Center of Science and Education Dipole Moment and Electronic Structure Calculations of the Electronic
Theoretical determination of the heat of formation of methylene
Theoretical determination of the heat of formation of methylene Nikos L. Doltsinis and Peter J. Knowles School of Chemistry, University of Birmingham, Edgbaston, Birmingham B5 2TT, United Kingdom The heat
Renner-Teller Effect in Tetra-Atomic Molecules
Groupe de Chimie Théorique du MSME Renner-Teller Effect in Tetra-Atomic Molecules Laurent Jutier, G. Dhont, H. Khalil and C. Léonard jutier@univ-mlv.fr (non linear) Outline General Presentation Structure
Spectroscopy of AuO: Identification of the [10.7] Π 3/2 to X 2 Π 3/2 Transition
![Spectroscopy of AuO: Identification of the [10.7] Π 3/2 to X 2 Π 3/2 Transition](/thumbs/84/90865521.jpg "Spectroscopy of AuO: Identification of the [10.7] Π 3/2 to X 2 Π 3/2 Transition")
11302 J. Phys. Chem. A 2004, 108, 11302-11306 Spectroscopy of AuO: Identification of the [10.7] Π 3/2 to X 2 Π 3/2 Transition Leah C. O Brien,*, Sarah C. Hardimon, and James J. O Brien Department of Chemistry,
5.80 Small-Molecule Spectroscopy and Dynamics
MIT OpenCourseWare http://ocw.mit.edu 5.80 Small-Molecule Spectroscopy and Dynamics Fall 008 For information about citing these materials or our Terms of Use, visit: http://ocw.mit.edu/terms. 5.76 Lecture
Radiative Transition Probabilities and Lifetimes for the Band Systems A 2 Π X 2 Σ + of the Isovalent Molecules BeF, MgF and CaF
950 Brazilian Journal of Physics, vol. 35, no. 4A, December, 2005 Radiative Transition Probabilities and Lifetimes for the Band Systems of the Isovalent Molecules BeF, MgF and CaF Marina Pelegrini a, Ciro
Probing Bonding Using Infrared Spectroscopy Chem
Probing Bonding Using Infrared Spectroscopy Chem 112-2011 INTRODUCTION First, watch the short video on how to record an infrared spectrum using an infrared spectrometer, linked at: http://employees.oneonta.edu/viningwj/chem112/labs/ir_video/ir_video_controller.swf
Relativistic and correlated calculations on the ground, excited, and ionized states of iodine
Relativistic and correlated calculations on the ground, excited, and ionized states of iodine W. A. de Jong, L. Visscher, a) and W. C. Nieuwpoort Laboratory for Chemical Physics and Materials Science Centre,
Accurate theoretical near-equilibrium potential energy and dipole moment surfaces of HgClO and HgBrO
JOURNAL OF CHEMICAL PHYSICS VOLUME 120, NUMBER 14 8 APRIL 2004 Accurate theoretical near-equilibrium potential energy and dipole moment surfaces of HgClO and HgBrO Nikolai B. Balabanov a) and Kirk A. Peterson
Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules
JOURNAL OF CHEMICAL PHYSICS VOLUME 115, NUMBER 6 8 AUGUST 2001 Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules Mutasem Omar Sinnokrot and C. David
Accurate multireference configuration interaction calculations on the lowest 1 and 3 electronic states of C 2,CN, BN, and BO
Accurate multireference configuration interaction calculations on the lowest 1 and 3 electronic states of C 2,CN, BN, and BO Kirk A. Peterson a) Department of Chemistry, Washington State University and
Supporting information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Supporting information Resonant Raman Spectra of Molecules with Diradical Character:
Electronic Structure and Dipole Moment Calculations of the Electronic States of the Molecule ZnS
Modern Applied Science; Vol. 12, No. 3; 2018 ISSN 1913-1844 E-ISSN 1913-1852 Published by Canadian Center of Science and Education Electronic Structure and Dipole Moment Calculations of the Electronic
Forbidden Electric Dipole Transitions in the Hydrogen Molecular Ion First Estimates
Bulg. J. Phys. 44 (2017) 76 83 Forbidden Electric Dipole Transitions in the Hydrogen Molecular Ion First Estimates P. Danev Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences,
Large Amplitude Bending Motion: Computational Molecular Spectroscopy and Experiments of Transition-Metal Containing Isocyanide and Cyanides.
WG13 63 rd Columbus 2008/Jun/18 Large Amplitude Bending Motion: Computational Molecular Spectroscopy and Experiments of Transition-Metal Containing Isocyanide and Cyanides. Tsuneo HIRANO, a,b Rei OKUDA,
Errors in electron - molecule collision calculations (at low energies)
e - Errors in electron - molecule collision calculations (at low energies) Jonathan Tennyson University College London Outer region Inner region IAEA May 2013 Electron processes: at low impact energies
Ab initio study of spectroscopic and radiative characteristics of ion-pair states of the Cl 2 molecule
JOURNAL OF CHEMICAL PHYSICS VOLUME 115, NUMBER 20 22 NOVEMBER 2001 Ab initio study of spectroscopic and radiative characteristics of ion-pair states of the Cl 2 molecule D. B. Kokh, a) A. B. Alekseyev,
Determination and study the energy characteristics of vibrationalrotational levels and spectral lines of GaF, GaCl, GaBr and GaI for ground state
International Letters of Chemistry, Physics and Astronomy Online: 2015-05-03 ISSN: 2299-3843, Vol. 50, pp 96-112 doi:10.18052/www.scipress.com/ilcpa.50.96 2015 SciPress Ltd., Switzerland Determination
Radiant energy is proportional to its frequency (cycles/s = Hz) as a wave (Amplitude is its height) Different types are classified by frequency or
CHEM 241 UNIT 5: PART B INFRA-RED RED SPECTROSCOPY 1 Spectroscopy of the Electromagnetic Spectrum Radiant energy is proportional to its frequency (cycles/s = Hz) as a wave (Amplitude is its height) Different
A coupled cluster study of the spectroscopic properties and electric dipole moment functions of nitrous sulfide
A coupled cluster study of the spectroscopic properties and electric dipole moment functions of nitrous sulfide Youngshang Pak and R. Claude Woods Department of Chemistry, University of Wisconsin Madison,
Exercise 1: Structure and dipole moment of a small molecule
Introduction to computational chemistry Exercise 1: Structure and dipole moment of a small molecule Vesa Hänninen 1 Introduction In this exercise the equilibrium structure and the dipole moment of a small
ELECTRONIC STRUCTURE OF MAGNESIUM OXIDE
Int. J. Chem. Sci.: 8(3), 2010, 1749-1756 ELECTRONIC STRUCTURE OF MAGNESIUM OXIDE P. N. PIYUSH and KANCHAN LATA * Department of Chemistry, B. N. M. V. College, Sahugarh, MADHIPUR (Bihar) INDIA ABSTRACT
MASS and INFRA RED SPECTROSCOPY
MASS and INFRA RED SPECTRSCPY Mass Spectroscopy The mass spectrometer was looked at in Unit 1. It was noted there that compounds produce fragmentation patterns when passes through a mass spectrometer.
Isomerization of the Newly Discovered Interstellar Molecule SiCN to SiNC Through Two Transition States
Liberty University DigitalCommons@Liberty University Faculty Publications and Presentations Department of Biology and Chemistry 2003 Isomerization of the Newly Discovered Interstellar Molecule SiCN to
5.61 Physical Chemistry Final Exam 12/16/09. MASSACHUSETTS INSTITUTE OF TECHNOLOGY Department of Chemistry Chemistry Physical Chemistry
5.6 Physical Chemistry Final Exam 2/6/09 MASSACHUSETTS INSTITUTE OF TECHNOLOGY Department of Chemistry Chemistry - 5.6 Physical Chemistry Final Examination () PRINT your name on the cover page. (2) It
QUANTUM MODELLING OF POLY(VINYLIDENE FLUORIDE) Helena M. G. Correia, Marta M. D. Ramos
QUANTUM MODELLING OF POLY(VINYLIDENE FLUORIDE) Helena M. G. Correia, Marta M. D. Ramos Departamento de Física, Universidade do Minho, Campus de Gualtar, 4710-057 Braga, Portugal Abstract Although extensive
Methods for Treating Electron Correlation CHEM 430
Methods for Treating Electron Correlation CHEM 430 Electron Correlation Energy in the Hartree-Fock approximation, each electron sees the average density of all of the other electrons two electrons cannot
Theoretical study of spin-orbit coupling constants for O 2
JOURNAL OF CHEMICAL PHYSICS VOLUME 115, NUMBER 16 22 OCTOBER 2001 Theoretical study of spin-orbit coupling constants for O 2 A 2 3Õ2,1Õ2u, v Ä0 17 and a 4 5Õ2,3Õ2,1Õ2,À1Õ2u, v Ä0 25 D. G. Fedorov, M. S.
Ab initio calculations on the ground and low-lying excited states of InI
MOLECULAR PHYSICS, 1OCTOBER 23, VOL. 11, NO. 19, 2963 2968 Ab initio calculations on the ground and low-lying excited states of InI WENLI ZOU, MEIRONG LIN*, XINZHENG YANG and BAOZHENG ZHANG Institute of
(n, l, m l ) 3/2/2016. Quantum Numbers (QN) Plots of Energy Level. Roadmap for Exploring Hydrogen Atom
PHYS 34 Modern Physics Atom III: Angular Momentum and Spin Roadmap for Exploring Hydrogen Atom Today Contents: a) Orbital Angular Momentum and Magnetic Dipole Moment b) Electric Dipole Moment c) Stern
Rotational Spectra of p-, m-, and o-cyanophenol and Internal Rotation of p-cyanophenol
Rotational Spectra of p-, m-, and o-cyanophenol and Internal Rotation of p-cyanophenol Andrew R. Conrad, Nathan Z. Barefoot, and Michael J. Tubergen Department of Chemistry Kent State University Background
Vibrational Levels and Resonances on a new Potential Energy Surface for the Ground Electronic State of Ozone
Vibrational Levels and on a new for the Ground Electronic State of Ozone Steve Ndengué, Richard Dawes, Xiaogang Wang and Tucker Carrington Jr. 69th Meeting of the International Symposium on Molecular Spectroscopy,
A Combined Gigahertz and Terahertz (FTIR) Spectroscopic Investigation of Meta-D-phenol: Observation of Tunneling Switching
A Combined Gigahertz and Terahertz (FTIR) Spectroscopic Investigation of Meta-D-phenol: Observation of Tunneling Switching Z. Chen, 1 S. Albert, 1, 2 C. Fábri, 1 R. Prentner 1 and M. Quack 1 1 Physical
Computational and spectroscopic investigation of 7-azaindole: Solvation and intermolecular interactions
Computational and spectroscopic investigation of 7-azaindole: Solvation and intermolecular interactions Michael Kamrath, Krista Cruse, Nathan Erickson, Molly Beernink Abstract We report results of an experimental
Lecture 14 Organic Chemistry 1
CHEM 232 Organic Chemistry I at Chicago Lecture 14 Organic Chemistry 1 Professor Duncan Wardrop February 25, 2010 1 CHEM 232 Organic Chemistry I at Chicago Mass Spectrometry Sections: 13.24-13.25 2 Spectroscopy
Theoretical Photochemistry WiSe 2017/18
Theoretical Photochemistry WiSe 2017/18 Lecture 7 Irene Burghardt (burghardt@chemie.uni-frankfurt.de) http://www.theochem.uni-frankfurt.de/teaching/ Theoretical Photochemistry 1 Topics 1. Photophysical
Introduction to Molecular Vibrations and Infrared Spectroscopy
hemistry 362 Spring 2017 Dr. Jean M. Standard February 15, 2017 Introduction to Molecular Vibrations and Infrared Spectroscopy Vibrational Modes For a molecule with N atoms, the number of vibrational modes
The electronic spectrum of pyrrole
JOURNAL OF CHEMICAL PHYSICS VOLUME 111, NUMBER 2 8 JULY 1999 The electronic spectrum of pyrrole Ove Christiansen a) and Jürgen Gauss Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz,
Class 3. The PAH Spectrum, what does it tell us??
Class 3 The PAH Spectrum, what does it tell us?? PAH Vibrations! CH str! CC str! CC str /CH ip! CH oop! 3! 4! 5! 6! 7! 8! 9! 10! 15! Wavelength (µm)! NASA Ames! Astrochemisty Lab! Vibration - S. Langhoff!
CHEM- 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
Potential energy curves for neutral and multiply charged carbon monoxide
PRAMANA c Indian Academy of Sciences Vol. 74, No. 1 journal of January 2010 physics pp. 49 55 Potential energy curves for neutral and multiply charged carbon monoxide PRADEEP KUMAR 1 and N SATHYAMURTHY
Chemical Physics 412 (2013) Contents lists available at SciVerse ScienceDirect. Chemical Physics
Chemical Physics 1 (013) 109 116 Contents lists available at SciVerse ScienceDirect Chemical Physics journal homepage: www.elsevier.com/locate/chemphys Electronic structure with spin orbit calculations
The Relativistic Jahn-Teller Effect
The Relativistic Jahn-Teller Effect Wolfgang Domcke Technical University of Munich Leonid V. Poluyanov Russian Academy of Sciences, Moscow 31.08.010 JT Conference Fribourg 010 1 Motivation Science 33,
Analysis of Permanent Electric Dipole Moments of Aliphatic Amines.
Analysis of Permanent Electric Dipole Moments of Aliphatic Amines. Boris Lakard* LPUB, UMR CNRS 5027, University of Bourgogne, F-21078, Dijon, France Internet Electronic Conference of Molecular Design
Ab initio study of the BiSe and BiTe electronic spectra: What happens with X 2 X 1 emission in the heavier Bi chalcogenides?
JOURNAL OF CHEMICAL PHYSICS VOLUME 120, NUMBER 16 22 APRIL 2004 Ab initio study of the BiSe and BiTe electronic spectra: What happens with X 2 X 1 emission in the heavier Bi chalcogenides? Rainer M. Lingott,
Linda R. Brown. Jet Propulsion Laboratory California Institute of Technology Pasadena, CA
Infrared Laboratory Spectroscopy. of CH4 and CH3D for Atmospheric Studies Linda R. Brown Jet Propulsion Laboratory California Institute of Technology Pasadena, CA 91109 linda.brown@jpl.nasa.gov The part
Electric Dipole Moments and Chemical Bonding of. Diatomic Alkali - Alkaline Earth Molecules. Electronic Supplementary Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 Electric Dipole Moments and Chemical Bonding of Diatomic Alkali - Alkaline Earth
Algebraic Study of Stretching and Bending Modes in Linear Tetra-atomic Molecules: HCCCl
The African Review of Physics (2013) 8:0016 99 Algebraic Study of Stretching and Bending Modes in Linear Tetra-atomic Molecules: HCCCl Kamal Ziadi * Department of Chemistry, Faculty of Science, University
Ab initio Based Configuration Interaction Study of the Electronic Spectrum of GeS
22 J. Phys. Chem. A 200, 05, 22-29 Ab initio Based Configuration Interaction Study of the Electronic Spectrum of GeS Antara Dutta, Surya Chattopadhyaya, and Kalyan Kumar Das* Department of Chemistry, Physical
Electron energy loss spectroscopy (EELS)
Electron energy loss spectroscopy (EELS) Phil Hasnip Condensed Matter Dynamics Group Department of Physics, University of York, U.K. http://www-users.york.ac.uk/~pjh503 Many slides courtesy of Jonathan
Calculations of band structures
Chemistry and Physics at Albany Planning for the Future Calculations of band structures using wave-function based correlation methods Elke Pahl Centre of Theoretical Chemistry and Physics Institute of
An Accurate Calculation of Potential Energy Curves and Transition Dipole Moment for Low-Lying Electronic States of CO
Commun. Theor. Phys. 59 (2013) 193 198 Vol. 59, No. 2, February 15, 2013 An Accurate Calculation of Potential Energy Curves and Transition Dipole Moment for Low-Lying Electronic States of CO LU Peng-Fei
Infrared Spectroscopy of H 2 in MOFs
Infrared Spectroscopy of H 2 in MOFs 1) More than just a characterization technique 2) Experimental probe of H 2 MOF interactions 3) Requires some specialized equipment 4) Storage, quantum sieving, catalysis
Influence of Dilution with Methanol on Fermi's Resonance inccl 4 Vibrational Spectra
International Journal of ChemTech Research CODEN( USA): IJCRGG ISSN : 0974-4290 Vol.6, No.1, pp 521-526, Jan-March 2014 Influence of Dilution with Methanol on Fermi's Resonance inccl 4 Vibrational Spectra
Highly Accurate Quantum-Chemical Calculations for the Interstellar Molecules C 3
Highly Accurate Quantum-Chemical Calculations for the Interstellar Molecules C 3 and l-c 3 H + P. Botschwina, B. Schröder, C. Stein, P. Sebald, R. Oswald Georg-August-Universität Göttingen AO basis: VQZ
Atoms, Molecules and Solids. From Last Time Superposition of quantum states Philosophy of quantum mechanics Interpretation of the wave function:
Essay outline and Ref to main article due next Wed. HW 9: M Chap 5: Exercise 4 M Chap 7: Question A M Chap 8: Question A From Last Time Superposition of quantum states Philosophy of quantum mechanics Interpretation
Accurate Potential Energy Curve for B 2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum
pubs.acs.org/jpca Accurate Potential Energy Curve for B 2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum Laimutis Bytautas,*, Nikita Matsunaga, Gustavo E.
Supporting Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 214 Infrared Spectroscopy from Ab Initio Molecular Dynamics - the MeCN-HCl Molecular
Appendix 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.
Atom-molecule molecule collisions in spin-polarized polarized alkalis: potential energy surfaces and quantum dynamics
Atom-molecule molecule collisions in spin-polarized polarized alkalis: potential energy surfaces and quantum dynamics Pavel Soldán, Marko T. Cvitaš and Jeremy M. Hutson University of Durham with Jean-Michel
Investigation of Spectroscopic Properties and Spin-Orbit Splitting in the X 2 Π and A 2 Π Electronic States of the SO + Cation
Int. J. Mol. Sci. 2012, 13, 8189-8209; doi:10.3390/ijms13078189 Article OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 www.mdpi.com/journal/ijms Investigation of Spectroscopic Properties
Advanced Electronic Structure Theory Density functional theory. Dr Fred Manby
Advanced Electronic Structure Theory Density functional theory Dr Fred Manby fred.manby@bris.ac.uk http://www.chm.bris.ac.uk/pt/manby/ 6 Strengths of DFT DFT is one of many theories used by (computational)
1 Which of the following cannot be used to detect alcohol in a breathalyser test? Fractional distillation. Fuel cell. Infrared spectroscopy
1 Which of the following cannot be used to detect alcohol in a breathalyser test? Fractional distillation Fuel cell Infrared spectroscopy Reduction of dichromate(vi) ions 2 Propanal, H 3 H 2 HO, and propanone,
An Investigation of Benzene Using Ultrafast Laser Spectroscopy. Ryan Barnett. The Ohio State University
An Investigation of Benzene Using Ultrafast Laser Spectroscopy Ryan Barnett The Ohio State University NSF/REU/OSU Advisor: Linn Van Woerkom Introduction Molecular spectroscopy has been used throughout
Electronic spectra of carbon chains and derivatives Ramya Nagarajan a ; John P. Maier a a
This article was downloaded by: On: 15 December 2010 Access details: Access Details: Free Access Publisher Taylor & Francis Informa Ltd Registered in England and Wales Registered Number: 1072954 Registered
Physical Chemistry Lab II CHEM 4644 Spring 2011 Final Exam 5 questions at 3 points each equals 15 total points possible.
Physical Chemistry Lab II Name: KEY CHEM 4644 Spring 2011 Final Exam 5 questions at 3 points each equals 15 total points possible. Constants: c = 3.00 10 8 m/s h = 6.63 10-34 J s 1 Hartree = 4.36 10-18
Are Linear Molecules Really Linear? I. Theoretical Predictions
TB0 ISMS018 June 19, 018, Urbana-Champaign. Are Linear Molecules Really Linear? I. Theoretical Predictions Ochanomizu U., FOCUS *, U. Wuppertal ** Tsuneo Hirano, Umpei Nagashima *, Per Jensen** T. Hirano
The strong field photoelectron spectroscopy of acetylene: Evidence for short-lived 4p gerade states via electric field-induced
JOURNAL OF CHEMICAL PHYSICS VOLUME 112, NUMBER 3 15 JANUARY 2000 The strong field photoelectron spectroscopy of acetylene: Evidence for short-lived 4p gerade states via electric field-induced resonance-enhanced
Supporting Information
Supporting Information Computational Evidence of Inversion of 1 L a and 1 L b -Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2
Inversion Vibrational Energy Levels of PH 3 + ( X 2 A 2) Calculated by a New Two-dimension Variational Method
CHINESE JOURNAL OF CHEMICAL PHYSICS VOLUME 6, NUMBER APRIL 7, 03 ARTICLE Inversion Vibrational Energy Levels of PH 3 + ( X A ) Calculated by a New Two-dimension Variational Method Zu-yang Dai, Yu-xiang
Chemical Bonding Petrucci, Harwood and Herring: Chapters 10 and 11
Chemical Bonding Petrucci, Harwood and Herring: Chapters 10 and 11 Aims: To look at bonding and possible shapes of molecules We will mainly do this through Lewis structures To look at ionic and covalent
Chemistry 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
A fully relativistic Dirac Hartree Fock and second-order Mo ller Plesset study of the lanthanide and actinide contraction
JOURNAL OF CHEMICAL PHYSICS VOLUME 109, NUMBER 24 22 DECEMBER 1998 A fully relativistic Dirac Hartree Fock and second-order Mo ller Plesset study of the lanthanide and actinide contraction J. K. Laerdahl
I 2 Vapor Absorption Experiment and Determination of Bond Dissociation Energy.
I 2 Vapor Absorption Experiment and Determination of Bond Dissociation Energy. What determines the UV-Vis (i.e., electronic transitions) band appearance? Usually described by HOMO LUMO electron jump LUMO
PBS: FROM SOLIDS TO CLUSTERS
PBS: FROM SOLIDS TO CLUSTERS E. HOFFMANN AND P. ENTEL Theoretische Tieftemperaturphysik Gerhard-Mercator-Universität Duisburg, Lotharstraße 1 47048 Duisburg, Germany Semiconducting nanocrystallites like
Theoretical Photochemistry WiSe 2016/17
Theoretical Photochemistry WiSe 2016/17 Lecture 8 Irene Burghardt burghardt@chemie.uni-frankfurt.de) http://www.theochem.uni-frankfurt.de/teaching/ Theoretical Photochemistry 1 Topics 1. Photophysical
Adsorption of Iodine on Pt(111) surface. Alexandre Tkachenko Marcelo Galván Nikola Batina
Adsorption of Iodine on Pt(111) surface Alexandre Tkachenko Marcelo Galván Nikola Batina Outline Motivation Experimental results Geometry Ab initio study Conclusions Motivation Unusual structural richness
Chemistry 2. Assumed knowledge
Chemistry 2 Lecture 8 IR Spectroscopy of Polyatomic Molecles Assumed knowledge There are 3N 6 vibrations in a non linear molecule and 3N 5 vibrations in a linear molecule. Only modes that lead to a change
Extended Wavefunction Analysis for Multireference Methods
Extended Wavefunction Analysis for Multireference Methods Felix Plasser González Research Group Institute for Theoretical Chemistry, University of Vienna, Austria Vienna, 1 st April 2016 Introduction Analysis
Jack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah
1. Born-Oppenheimer approx.- energy surfaces 2. Mean-field (Hartree-Fock) theory- orbitals 3. Pros and cons of HF- RHF, UHF 4. Beyond HF- why? 5. First, one usually does HF-how? 6. Basis sets and notations
HW posted on web page HW10: Chap 14 Concept 8,20,24,26 Prob. 4,8. From Last Time
HW posted on web page HW10: Chap 14 Concept 8,20,24,26 Prob. 4,8 From Last Time Philosophical effects in quantum mechanics Interpretation of the wave function: Calculation using the basic premises of quantum
7 AD Al4 944 PROPERTIES OF THREE DIMENSIOA ENERGETI 0OLDS AND I/,
7 AD Al4 944 PROPERTIES OF THREE DIMENSIOA ENERGETI 0OLDS AND I/, MOLECA LAR C RYST ALSI1t MICHIAN TECHNOLAGICAL ARIA HOEGTNTAN A R KANZ FT AL. 19R NADA 4-81-R 0820 UNCASFE A 0 20/A NEL * l f l f f f l
PC Laboratory Raman Spectroscopy
PC Laboratory Raman Spectroscopy Schedule: Week of September 5-9: Student presentations Week of September 19-23:Student experiments Learning goals: (1) Hands-on experience with setting up a spectrometer.
Dipole Moments, Polarizabilities, and Infrared Intensities Calculated with Electric Field Dependent Functions
J. Phys. Chem. 1994,98, 5855-5861 5855 Dipole Moments, Polarizabilities, and Infrared Intensities Calculated with Electric Field Dependent Functions Cynthia L. Darling and H. Bernhard Schlegel' Department
INPUT DESCRIPTION FOR SQM version 1.0
INPUT DESCRIPTION FOR SQM version 1.0 INTRODUCTION SQM is an add-on module for the PQS program which scales force constants to produce a Scaled Quantum Mechanical (SQM) Force Field. This can correct for
Theoretical Electronic and Rovibrational Studies for Anions of Interest to the DIBs
Georgia Southern University From the SelectedWorks of Ryan C. Fortenberry 2013 Theoretical Electronic and Rovibrational Studies for Anions of Interest to the DIBs Ryan C. Fortenberry, Georgia Southern
Relativistic and correlation effects on molecular properties. II. The hydrogen halides HF, HCl, HBr, HI, and HAt
Relativistic and correlation effects on molecular properties. II. The hydrogen halides HF, HCl, HBr, HI, and HAt L. Visscher Laboratory of Chemical Physics and Materials Science Center, University of Groningen,
Theoretical study of the low-lying excited singlet states of furan
JOURNAL OF CHEMICAL PHYSICS VOLUME 119, NUMBER 2 8 JULY 2003 Theoretical study of the low-lying excited singlet states of furan E. V. Gromov, A. B. Trofimov, and N. M. Vitkovskaya Laboratory of Quantum
Solution of the Electronic Schrödinger Equation. Using Basis Sets to Solve the Electronic Schrödinger Equation with Electron Correlation
Solution of the Electronic Schrödinger Equation Using Basis Sets to Solve the Electronic Schrödinger Equation with Electron Correlation Errors in HF Predictions: Binding Energies D e (kcal/mol) HF Expt
Infrared Spectroscopy. Provides information about the vibraions of functional groups in a molecule
Infrared Spectroscopy Provides information about the vibraions of functional groups in a molecule Therefore, the functional groups present in a molecule can be deduced from an IR spectrum Two important
Secondary Ion Mass Spectrometry (SIMS)
CHEM53200: Lecture 10 Secondary Ion Mass Spectrometry (SIMS) Major reference: Surface Analysis Edited by J. C. Vickerman (1997). 1 Primary particles may be: Secondary particles can be e s, neutral species
Structure and Bonding of Organic Molecules
Chem 220 Notes Page 1 Structure and Bonding of Organic Molecules I. Types of Chemical Bonds A. Why do atoms forms bonds? Atoms want to have the same number of electrons as the nearest noble gas atom (noble
Spectra of Atoms and Molecules. Peter F. Bernath
Spectra of Atoms and Molecules Peter F. Bernath New York Oxford OXFORD UNIVERSITY PRESS 1995 Contents 1 Introduction 3 Waves, Particles, and Units 3 The Electromagnetic Spectrum 6 Interaction of Radiation
Characterization of the X 1A
PAPER www.rsc.org/pccp Physical Chemistry Chemical Physics Characterization of the X 1A 1 and A 1B 2 electronic states of titanium dioxide, TiO 2 Hailing Wang, a Timothy C. Steimle,* a Cristina Apetrei
Valence electronic structure of isopropyl iodide investigated by electron momentum spectroscopy. --- Influence of intramolecular interactions
Valence electronic structure of isopropyl iodide investigated by electron momentum spectroscopy --- Influence of intramolecular interactions Minfu Zhao, Xu Shan, Shanshan Niu, Yaguo Tang, Zhaohui Liu,
Wolfgang Demtroder. Molecular Physics. Theoretical Principles and Experimental Methods WILEY- VCH. WILEY-VCH Verlag GmbH & Co.
Wolfgang Demtroder Molecular Physics Theoretical Principles and Experimental Methods WILEY- VCH WILEY-VCH Verlag GmbH & Co. KGaA v Preface xiii 1 Introduction 1 1.1 Short Historical Overview 2 1.2 Molecular
CHEM 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
QUANTUM CHEMISTRY FOR TRANSITION METALS
QUANTUM CHEMISTRY FOR TRANSITION METALS Outline I Introduction II Correlation Static correlation effects MC methods DFT III Relativity Generalities From 4 to 1 components Effective core potential Outline