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 …

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 …

Coupled-channel statistical theory of the N (2D)+ H2 and O (1D)+ H2 insertion reactions

EJ Rackham, F Huarte-Larranaga… - Chemical physics …, 2001 - Elsevier
A detailed statistical theory of atom–diatom insertion reactions is derived by combining the
early statistical ideas of Pechukas and Light with the coupled-channel capture theory of …

Molecule formation in ultracold atomic gases

JM Hutson, P Soldan - International Reviews in Physical Chemistry, 2006 - Taylor & Francis
This review describes recent experimental and theoretical advances in forming molecules in
ultracold gases of trapped alkali metal atoms, both by magnetic tuning through Feshbach …

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 …

Quantum Dynamics of Ultracold Collisions

P Soldán, MT Cvitaš, JM Hutson, P Honvault… - Physical review …, 2002 - APS
Ultracold collisions between spin-polarized Na atoms and vibrationally excited N a 2
molecules are investigated theoretically, using a reactive scattering formalism (including …

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 …