Accurate Calculation of Rate Constant and Isotope Effect for the F + H<sub>2</sub> Reaction by the Coupled 3D Time-Dependent Wave Packet Method on the Newly Constructed <i>Ab Initio</i> Ground Potential Energy Surface-Reference-Cited by-同舟云学术

Accurate Calculation of Rate Constant and Isotope Effect for the F + H₂ Reaction by the Coupled 3D Time-Dependent Wave Packet Method on the Newly Constructed Ab Initio Ground Potential Energy Surface

Published:2022-05-20 Issue:21 Volume:126 Page:3311-3328
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Naskar Koushik¹,Ghosh Sandip¹²^ORCID,Adhikari Satrajit¹^ORCID

Affiliation:

1. School of Chemical Sciences, Indian Association for the Cultivation of Science 2A & 2B Raja S. C. Mullick Road, Jadavpur, Kolkata-700032, West Bengal, India

2. Department of Chemical Sciences, Indian Institute of Science Education and Research Kolkata West Bengal-741246, India

Funder

Council of Scientific and Industrial Research

Science and Engineering Research Board

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c01209

Reference127 articles.

1. Foon, R.; Kaufman, M. In Kinetics of Gaseous Fluorine Reactions; Jennings, K. R., Cundall, R. B., Eds. Progress in Reaction Kinetics, 1975; Vol. 8; pp 81–160.

2. Discovery of Interstellar Hydrogen Fluoride

3. Herschelobservations of EXtra-Ordinary Sources (HEXOS): Detection of hydrogen fluoride in absorption towards Orion KL

4. HIFI detection of hydrogen fluoride in the carbon star envelope IRC +10216

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