Importance of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling in Transition State Theory with Semiclassical Tunneling. A Test Case: The H2 + Cl Hydrogen Abstraction Reaction-Reference-Cited by-同舟云学术

Importance of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling in Transition State Theory with Semiclassical Tunneling. A Test Case: The H2 + Cl Hydrogen Abstraction Reaction

Published:2005-08-23 Issue:2 Volume:110 Page:589-599
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Sansón Jorge A.¹,Sánchez María-Luz¹,Corchado José C.¹

Affiliation:

1. Departamento de Química Física, Facultad de Ciencias, Universidad de Extremadura, Avda. de Elvas S/N, 06071 Badajoz, Spain

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp052849d

Reference53 articles.

1. DOIT: a program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemical calculations

2. According to the Current Contents database, 14 papers were published during the last six months of 2004 comparing transition state theory and experimental rate constants or kinetic isotope effects. In general, good agreement is found.

3. A test of transition state theory against exact quantum mechanical calculations11This work was supported in part by the United States Atomic Energy Commission, Report Code No. CALT-767P4-74.

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