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 …

Crossed beam polyatomic reaction dynamics: recent advances and new insights

H Pan, K Liu, A Caracciolo… - Chemical Society Reviews, 2017 - pubs.rsc.org
Over the past ten years or so, great advances in our understanding of the dynamics of
elementary (bimolecular) polyatomic reactions in the gas-phase have occurred. This has …

Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates

Z Sun, H Guo, DH Zhang - The Journal of chemical physics, 2010 - pubs.aip.org
The S-matrix for a scattering system provides the most detailed information about the
dynamics. In this work, we discuss the calculation of S-matrix elements for the A+ BC→ AB+ …

A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H + O2 Reaction

Z Sun, X Lin, SY Lee, DH Zhang - The Journal of Physical …, 2009 - ACS Publications
A new time-dependent wavepacket method is developed to study the A+ BC→ AB+ C, AC+
B reaction at the state-to-state level. The method only requires propagation of the …

Classical dynamics of chemical reactions in a quantum spirit

L Bonnet - International Reviews in Physical Chemistry, 2013 - Taylor & Francis
Molecular beam experiments provide fascinating data on how atoms move in the course of
chemical reactions. In order to theoretically reproduce these data at relatively low …

Probing the dynamics of polyatomic multichannel elementary reactions by crossed molecular beam experiments with soft electron-ionization mass spectrometric …

P Casavecchia, F Leonori, N Balucani… - Physical Chemistry …, 2009 - pubs.rsc.org
In this Perspective we highlight developments in the field of chemical reaction dynamics.
Focus is on the advances recently made in the investigation of the dynamics of elementary …

Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C(1D) + H2 Reaction

KM Hickson, JC Loison, H Guo… - The Journal of Physical …, 2015 - ACS Publications
Quantum mechanical calculations are important tools for predicting the rates of elementary
reactions, particularly for those involving hydrogen and at low temperatures where quantum …

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 …

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 …

Dynamics of Insertion Reactions of H2 Molecules with Excited Atoms

FJ Aoiz, L Bañares, VJ Herrero - The Journal of Physical …, 2006 - ACS Publications
Recent progress in the study of insertion reactions of hydrogen molecules with excited
atoms is reviewed in this article. In particular, the dynamics of the reaction of O (1 D), N (2 D) …