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 …
[图书][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 …
Time-dependent quantum mechanical wave packet dynamics
N Sathyamurthy, S Mahapatra - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Starting from a model study of the collinear (H, H2) exchange reaction in 1959, the time-
dependent quantum mechanical wave packet (TDQMWP) method has come a long way in …
dependent quantum mechanical wave packet (TDQMWP) method has come a long way in …
Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering …
The efficiency of the numerical propagators for solving the time-dependent Schrödinger
equation in the wave packet approach to reactive scattering is of vital importance. In this …
equation in the wave packet approach to reactive scattering is of vital importance. In this …
State-to-State Dynamics of H + O2 Reaction, Evidence for Nonstatistical Behavior
Z Sun, DH Zhang, C Xu, S Zhou, D Xie… - Journal of the …, 2008 - ACS Publications
Converged differential and integral cross sections are reported for the H+ O2→ OH+ O
reaction on an improved potential energy surface of HO2 (X 2 A′′) using a dynamically …
reaction on an improved potential energy surface of HO2 (X 2 A′′) using a dynamically …
A combined theoretical and experimental investigation of the kinetics and dynamics of the O (1 D)+ D 2 reaction at low temperature
D Nuñez-Reyes, KM Hickson, P Larrégaray… - Physical Chemistry …, 2018 - pubs.rsc.org
The O (1D)+ H2 reaction is a prototype for simple atom–diatom insertion type mechanisms
considered to involve deep potential wells. While exact quantum mechanical methods can …
considered to involve deep potential wells. While exact quantum mechanical methods can …
Statistical product distributions for ultracold reactions in external fields
ML González-Martínez, O Dulieu, P Larrégaray… - Physical Review A, 2014 - APS
The main limitation of most ultracold chemistry studies to date is the lack of an analysis of
reaction products. Here, we discuss a generally tractable, rigorous theoretical framework for …
reaction products. Here, we discuss a generally tractable, rigorous theoretical framework for …
Impact of Geometric Phase on Dynamics of Complex-Forming Reactions: H + O2 → OH + O
Reaction dynamics on the ground electronic state might be significantly influenced by
conical intersections (CIs) via the geometric phase (GP), as demonstrated for activated …
conical intersections (CIs) via the geometric phase (GP), as demonstrated for activated …
On the statistical behavior of the O+ OH→ H+ O2 reaction: A comparison between quasiclassical trajectory, quantum scattering, and statistical calculations
The dynamics of the O+ OH reaction on the ground state potential energy surface (PES) is
investigated by means of the quasiclassical trajectory method and two statistical methods …
investigated by means of the quasiclassical trajectory method and two statistical methods …
Fully coupled (J> 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H+ O 2 reaction on the CHIPR potential energy surface
Quantum dynamics of the H+ O2→ O+ OH reaction has been extensively studied on the
adiabatic ground state of CHIPR [AJC Varandas, J. Chem. Phys., 2013, 138, 134117] …
adiabatic ground state of CHIPR [AJC Varandas, J. Chem. Phys., 2013, 138, 134117] …