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 …

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 …

An effective approximation of Coriolis coupling in reactive scattering: Application to the time-dependent wave packet calculations

H Chen, B Buren, Z Yang, M Chen - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
Coriolis coupling plays a crucial role in reactive scattering, but dynamics calculations
including the complete Coriolis coupling significantly increase the difficulty of numerical …

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H+ + D2 and Li + HF Examples

A Zanchet, O Roncero… - The Journal of …, 2009 - ACS Publications
The state-to-state differential cross sections for some atom+ diatom reactions have been
calculated using a new wave packet code, MAD-WAVE3, which is described in some detail …

H2 (v= 0, 1)+ C+ (2P)→ H+ CH+ state-to-state rate constants for chemical pumping models in astrophysical media

A Zanchet, B Godard, N Bulut, O Roncero… - The Astrophysical …, 2013 - iopscience.iop.org
State-to-state rate constants for the title reaction are calculated using the electronic ground
state potential energy surface and an accurate quantum wave-packet method. The …

[HTML][HTML] The role of intersystem crossing in the reactive collision of S+ (4S) with H2

A Zanchet, O Roncero, E Karabulut, N Solem… - The Journal of …, 2024 - pubs.aip.org
We report a study on the reactive collision of S+(4 S) with H 2, HD, and D 2 combining
guided ion beam experiments and quantum-mechanical calculations. It is found that the …

[HTML][HTML] A statistical investigation of the rate constants for the H++ HD reaction at temperatures of astrophysical interest

T González-Lezana, P Hily-Blant… - The Journal of Chemical …, 2022 - pubs.aip.org
The H++ HD (v, j) reaction has been investigated in detail by means of a statistical quantum
method. State-to-state cross sections and rate constants for transitions between reactants …

A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H++ H2→ H2+ H+ exchange reaction

T González-Lezana, O Roncero, P Honvault… - The Journal of …, 2006 - pubs.aip.org
The H++ H 2 exchange reaction has been studied theoretically by means of a different
variety of methods as an exact time independent quantum mechanical, approximate …

Cold and ultracold dynamics of the barrierless D++ H2 reaction: Quantum reactive calculations for∼ R− 4 long range interaction potentials

M Lara, PG Jambrina, FJ Aoiz… - The Journal of Chemical …, 2015 - pubs.aip.org
Quantum reactive and elastic cross sections and rate coefficients have been calculated for
D++ H 2 (v= 0, j= 0) collisions in the energy range from 10− 8 K (deep ultracold regime) …

Coriolis coupling and nonadiabaticity in chemical reaction dynamics

EL Wu - Journal of computational chemistry, 2010 - Wiley Online Library
The nonadiabatic quantum dynamics and Coriolis coupling effect in chemical reaction have
been reviewed, with emphasis on recent progress in using the time‐dependent wave packet …