Quantum scattering calculations on chemical reactions

SC Althorpe, DC Clary - Annual review of physical chemistry, 2003 - annualreviews.org
▪ Abstract This review discusses recent quantum scattering calculations on bimolecular
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 …

A rigorous test of the statistical model for atom–diatom insertion reactions

EJ Rackham, T Gonzalez-Lezana… - The Journal of chemical …, 2003 - pubs.aip.org
The statistical model of atom–diatom insertion reactions is combined with coupled-channel
capture theory and used to calculate differential cross sections for the reactions of C (1 D), N …

Quantum mechanical and quasi-classical trajectory study of the reaction dynamics

L Banares, FJ Aoiz, P Honvault… - The Journal of …, 2003 - pubs.aip.org
The reaction between carbon atoms in their 1D electronically excited state and hydrogen
molecules belongs to the class of insertion reactions, such as O (1D) H2 and N (2D) H2 …

Theories of reactive scattering

W Hu, GC Schatz - The Journal of chemical physics, 2006 - pubs.aip.org
This paper is an overview of the theory of reactive scattering, with emphasis on fully
quantum mechanical theories that have been developed to describe simple chemical …

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 …

A global CHIPR potential energy surface of PH 2 (X 2 B 1) via extrapolation to the complete basis set limit and the dynamics of P (2 D)+ H 2 (X 1 Σ+ g)→ PH (X 3 Σ−)+ …

G Chen, Z Qin, J Li, L Liu - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
A global potential energy surface (PES) for the electronic ground state of PH2 (X2B1) is
reported based on accurate ab initio energy points and analytically modeled using the …

Crossed molecular beam reactive scattering: from simple triatomic to multichannel polyatomic reactions

N Balucani, G Capozza, F Leonori… - … Reviews in Physical …, 2006 - Taylor & Francis
In our laboratory a recent series of experiments by means of the crossed molecular beam
(CMB) scattering technique with mass-spectrometric detection and time-of-flight analysis has …

Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: Application to multidimensional potential energy …

TS Ho, H Rabitz - The Journal of chemical physics, 2003 - pubs.aip.org
Many problems in chemical physics involve the interaction of a large number of atoms, and it
is attractive to break these problems down to smaller ones ie, with each involving only a few …

Energy localization in molecules, bifurcation phenomena, and their spectroscopic signatures: The global view

SC Farantos, R Schinke, H Guo, M Joyeux - Chemical reviews, 2009 - ACS Publications
Controlling chemical reactions by selecting specific bond or vibrational mode excited states
of the reactants and analyzing the energy disposal into specific vibrational states as well as …