Quantum scattering calculations on chemical reactions
▪ Abstract This review discusses recent quantum scattering calculations on bimolecular
chemical reactions in the gas phase. This theory provides detailed and accurate predictions …
chemical reactions in the gas phase. This theory provides detailed and accurate predictions …
Quantum dynamics of complex-forming bimolecular reactions
H Guo - International Reviews in Physical Chemistry, 2012 - Taylor & Francis
Many gas-phase chemical reactions proceed via reaction intermediates, supported by
potential wells. The characteristics of such complex-forming reactions differ drastically from …
potential wells. The characteristics of such complex-forming reactions differ drastically from …
Unravelling combustion mechanisms through a quantitative understanding of elementary reactions
JA Miller, MJ Pilling, J Troe - Proceedings of the Combustion Institute, 2005 - Elsevier
This review of the role of reaction kinetics in combustion chemistry traces the historical
evolution and present state of qualitative and quantitative understanding of a number of …
evolution and present state of qualitative and quantitative understanding of a number of …
ABC: a quantum reactive scattering program
This article describes a quantum mechanical reactive scattering program for atom–diatom
chemical reactions that we have written during the past several years. The program uses a …
chemical reactions that we have written during the past several years. The program uses a …
Effect of Coriolis coupling in chemical reaction dynamics
TS Chu, KL Han - Physical chemistry chemical physics, 2008 - pubs.rsc.org
It is essential to evaluate the role of Coriolis coupling effect in molecular reaction dynamics.
Here we consider Coriolis coupling effect in quantum reactive scattering calculations in the …
Here we consider Coriolis coupling effect in quantum reactive scattering calculations in the …
Quantum wavepacket method for state-to-state reactive cross sections
SC Althorpe - The Journal of Chemical Physics, 2001 - pubs.aip.org
The latest reactive scattering experiments1 study gasphase chemical reactions at an
unprecedented level of detail, and require rigorous, often fully quantum mechanical, 2, 3 …
unprecedented level of detail, and require rigorous, often fully quantum mechanical, 2, 3 …
[BUCH][B] Tutorials in molecular reaction dynamics
M Brouard, C Vallance - 2015 - books.google.com
The focus of this excellent textbook is the topic of molecular reaction dynamics. The chapters
are all written by internationally recognised researchers and, from the outset, the …
are all written by internationally recognised researchers and, from the outset, the …
Quantum wave packet dynamics with trajectories: Application to reactive scattering
RE Wyatt - The Journal of chemical physics, 1999 - pubs.aip.org
The quantum trajectory method (QTM) for time-dependent wave packet dynamics involves
integration of the de Broglie–Bohm hydrodynamic equations for the evolving probability fluid …
integration of the de Broglie–Bohm hydrodynamic equations for the evolving probability fluid …
Statistical quantum studies on insertion atom–diatom reactions
T González-Lezana - International Reviews in Physical Chemistry, 2007 - Taylor & Francis
The study of insertion atom–diatom reactions is usually complicated by the existence of
deep potential wells between reactants and products. The large number of bound and …
deep potential wells between reactants and products. The large number of bound and …
Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time …
The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy
surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by …
surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by …