Interaction Induced Localisation of Protons Temperature and Superfluid Helium Solvation Effects Łukasz Walewski Ruhr-University Bochum
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1 Interaction Induced Localisation of Protons Temperature and Superfluid Helium Solvation Effects Łukasz Walewski Ruhr-University Bochum VI Workshop in Electronvolt Neutron Spectroscopy, Abingdon 2014 Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 1
2 Motivation Superfluid Helium Environment Helium Nano Droplet Isolation (HENDI) Spectroscopy 1 Ultra-cold & Ultra-gentle Matrix adapts perfectly to the solute QM ground state delocalisation transparent from IR to UV refractive index close to 1 spectral line half-width < 0.25 cm 1 ultra-cold, weak interactions absorbs binding energy evaporative cooling almost free rotation of the solute zero viscosity 1 Review: J. P. Toennies, A. F. Vilesov, Angew. Chem. Int. Ed. 43 (2004) 2622 Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 2
3 Motivation What Could Be Influenced? Nuclear Quantum Effects Quantum mechanical treatment of the atomic nuclei, as opposed to the classical point particle viewpoint, affects: molecular structure nuclear delocalisation reactivity... Nuclear quantum effects will be investigated for the first time at superfluid helium temperatures. classical nuclei quantum nuclei Ł. W., H. Forbert, D. Marx, J. Phys. Chem. Lett. 2 (2011) 3069 Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 3
4 Motivation What Could Be Influenced? Nuclear Quantum Effects Quantum mechanical treatment of the atomic nuclei, as opposed to the classical point particle viewpoint, affects: P ( δ ) quantum classical T = 100 K molecular structure 2 nuclear delocalisation reactivity δ [ Å ] Realistic description of the electronic structure is necessary. Ł. W., H. Forbert, D. Marx, ChemPhysChem 14 (2013) 817 Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 4
5 Motivation What Are We Specifically Interested In? Aggregation induced chemical reactions 1 Energy (kj (kj/mol) -1 ) Cooling in He Droplet SIP PA successive aggregation of H 2 O molecules essentially barrierless process formation of the partially aggregated (PA) structure HCl dissociation Simulation Steps/1000 Simulation Steps/1000 this mechanism can not be accessed by exploring the PES of a fixed number of H 2 O s 1 H. Forbert, M. Masia, A. Kaczmarek, N. N. Nair and D. Marx, JACS 133 (2011) 4062 Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 5
![67 K R eff [ Å ] L Effective radius of a bound](/docs-images/89/99215744/images/6-1.jpg "nucleus H 2.68 1.")
6 Ultra-Low Temperatures vs Interatomic Interactions T = 1.67 K R eff [ Å ] L Effective radius of a bound nucleus H R eff = d 4π 3 r Ω H H 2 O Ω r : P( r) P max e 1 2 Free atom radius of gyration R free g = Λ 8π = h2 /2πm k B T 8π Localisation index HCl L = R eff /R free g Ł. W., H. Forbert, D. Marx, Mol. Phys. 111 (2013) 2555 Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 6
![Strikingly Strong Localisation Due to Hydrogen Bonds T = 1.67 K Nucleus R eff [ Å ] L Cl (1) 0.31 0.69 O (2) 0.31 0.45 O (3) 0.34 0.50 O (4) 0.37 0.55 O (5) 0.40 0.59 H (6) 0.30 0.11 H (7) 0.41 0.](/docs-images/89/99215744/images/7-0.jpg "15 H (8) 0.31 0.12 H (9) 0.36 0.13 H (10) 0.37 0.14 H (11) 0.35 0.13 H (12) 0.48 0.18 H (13) 0.66 0.25 H (14) 0.67 0.")
7 Strikingly Strong Localisation Due to Hydrogen Bonds T = 1.67 K Nucleus R eff [ Å ] L Cl (1) O (2) O (3) O (4) O (5) H (6) H (7) H (8) H (9) H (10) H (11) H (12) H (13) H (14) Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 7
8 Strikingly Strong Localisation Due to Hydrogen Bonds Cl H T = 1.67 K Effective size of H smaller than that of Cl? Nucleus R eff [ Å ] L Cl (1) O (2) O (3) O (4) O (5) H (6) H (7) H (8) H (9) H (10) H (11) H (12) H (13) H (14) Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 8
9 Interaction-Induced Localisation H 2 O HOH P ( R g / R g free H ) O H 1.67 K 107 K free H R g / R g H 2 O HCl P ( R g / R g free H ) Cl H 1.67 K 107 K free H R g / R g Ł. W., H. Forbert, D. Marx, Mol. Phys. 111 (2013) 2555 Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 9
10 Interaction-Induced Localisation T 1.67 K 100 K R eff (Cl) 0.31 Å 0.06 Å R eff (H) 0.30 Å 0.22 Å Ł. W., H. Forbert, D. Marx, J. Chem. Phys., in revision Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 10
11 Simulating Pure Superfluid Helium Indistinguishable identical particles Bose Einstein statistics Z BE = Tr sym e βĥ = 1 dr R e βĥ PR N! P T = 3.33 K T = 2.11 K T = 1.18 K Review: D. M. Ceperley, Rev. Mod. Phys. 67 (1995) 279 Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 11
12 Simulating Pure Superfluid Helium Indistinguishable identical particles Bose Einstein statistics Z BE = Tr sym e βĥ = 1 dr R e βĥ PR N! P C v ρ s / ρ T [ K ] T [ K ] T = 2.11 K Review: D. M. Ceperley, Rev. Mod. Phys. 67 (1995) 279 Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 12
13 Simulating Molecules in Superfluid Helium A Hybrid Method Hybrid Interactions (à la QM/MM) solute: Born-Oppenheimer energy of the ground electronic state (QM) solvent: effective He He pair potential (MM) solute solvent: parameterized interaction potential 1 fitted using highly accurate SAPT and CC data accounts for different solute configurations 1 A. D. Boese, H. Forbert, M. Masia, A. Tekin, D. Marx, G. Jansen PCCP, 13 (2011) Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 13
14 Simulating Molecules in Superfluid Helium A Hybrid Method 1 Hybrid Sampling (MD/MC) solute: ab initio PIMD solvent: bosonic PIMC Implemented in our in house CP2K version e β(ĥbo+ĥ He He +Ĥ inter) Correct sampling of the canonical density matrix for the total system 1 Ł. W., H. Forbert, D. Marx, Comp. Phys. Comm., doi: /j.cpc Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 14
15 Additional Localisation Due to Superfluid Helium? L gp L He L δl Atom Index Relative effect on the order of 10-20% Ł. W., H. Forbert, D. Marx, J. Chem. Phys., in revision Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 15
16 Additional Localisation Due to Superfluid Helium L = L gp L He L gp H, O, Cl The weaker localisation in GP, the stronger the He effect Ł. W., H. Forbert, D. Marx, J. Chem. Phys., in revision Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 16
17 Motivation Localisation at Low Temperatures Localisation in Super uid Helium Next Step: Cryochemical Reactions Acid Dissociation Mechanism HCl + 4 H2 O Cl + H3 O+ + 3 H2 O approach of an H2 O towards HCl O H Cl hydrogen bond creation PA SIP HCl dissociation proton transfer H3 O+ formation proton transfer δ[å] T = 1.67 K + 4 He solvation t [ ps ]. W., H. Forbert, D. Marx, Comp. Phys. Comm., and in preparation Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon Walewski 17
18 Acknowledgements People Dominik Marx, RUB Harald Forbert, RUB Georg Jansen, UDE Daniel Boese, UDE Software & Resources CP2K Team Funds Interaction Induced Localisation of Protons Electronvolt Neutron Spectroscopy, Abingdon 2014 Ł. Walewski 18
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