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Analytic Route to Tunneling Splittings Using Semiclassical Perturbation Theory

Autor: Burd, TAH, Clary, DC

Publikováno v: Journal of Chemical Theory and Computation. 16:3486-3493

We present an efficient, analytical, and simple route to approximating tunneling splittings in multidimensional chemical systems, directly from ab initio computations. The method is based on the Wentzel–Kramers–Brillouin (WKB) approximation combi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f493c49152962f1cce95caa665eeb86
https://doi.org/10.1021/acs.jctc.0c00207

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Hydrogen tunnelling in the rearrangements of carbenes: the role of dynamical calculations

Autor: Burd, TAH, Shan, X, Clary, DC

Publikováno v: Physical Chemistry Chemical Physics. 22:962-965

Tunnelling controlled chemical reactions are those which preferably proceed through pathways with high but narrow potential energy barriers, via quantum tunnelling, resulting in a product that would be disfavoured classically. These reactions are ver

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::539addbf982142328fb9e37fd3d2f368
https://doi.org/10.1039/c9cp06300e

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Theoretical evidence for the reaction O-2(v)+O-2(v=0)->O-3(X(1)A(1))+O(P-3)

Autor: HernandezLamoneda, R, Hernandez, MI, CarmonaNovillo, E, CamposMartinez, J, Echave, J, Clary, DC

The reaction O2(ν) + O2(ν = 0) → O3(X1A1) + O(3P) is studied by quantum time-dependent and time-independent methods, for high vibrational excitation of one of the reactants. State-selected reaction rate constants are computed showing evidence of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8302aae3eca67ba51b10eee794aabaf2
https://ora.ox.ac.uk/objects/uuid:cbe43b18-e7ba-44de-9a78-0a825f249969

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Quantum free energies of the conformers of glycine on an ab initio potential energy surface

Autor: Miller, TF, Clary, DC

The torsional path integral Monte Carlo (TPIMC) technique is used to study the five lowest-energy conformers of glycine. The theoretical method provides an anharmonic and quantum-mechanical description of conformational free energy and is used for th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::abca2e7422f4a6a1256d9dd3fbd578da
https://doi.org/10.1039/b314644h

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Classical-trajectory calculations on Ar+ sputtering of a Si(001) surface using an ab initio potential

Autor: Stansfield, RA, Broomfield, K, Clary, DC

We describe classical-trajectory calculations of sputtering yields for Ar+-ion collisions with a Si(001) surface. The Ar+-Si and short-ranged Si-Si interaction potentials were calculated using the ab initio Hartree-Fock and configuration-interaction

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::1674d4b8b5b75e2675bbf596a20a670c
https://ora.ox.ac.uk/objects/uuid:6d8f25c1-2ab2-4c66-989e-cb937934cc44

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Chemistry. 100 years of atomic theory

Autor: Clary, DC

One hundred years ago, Niels Bohr's pioneering paper on the electronic structure of the hydrogen atom revolutionized atomic theory.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::cd8917cfd242b92d5b5748fc0f7ed568
https://doi.org/10.1126/science.1240200

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Theoretical investigation of the surface reaction N-(ads)+H-(ads)-> NH(ads) on Ru(0001) using density functional calculations, variational transition-state theory, and semiclassical tunneling method

Autor: Volpi, A, Clary, DC

Publikováno v: JOURNAL OF PHYSICAL CHEMISTRY B. 108(1)

The title reaction is an important step in the synthesis of ammonia over ruthenium-based catalysts, which have recently received increasing attention. The study presented here is fully theoretical and uses a reduced dimensionality approach to the sur

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______1064::5e50f56fb158d57a44d6ceeeda69b497
http://ora.ox.ac.uk/objects/uuid:f765d024-ce0c-4e2d-bda4-ad5b390639d8

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