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A quantum mechanical study of the reactive F + H2 system. A comparison between approximate (jz), exact and quasi-classical cross sections

✍ Scribed by Efrat Rosenman; Sipora Hochman-Kowal; Avigdor Persky; Michael Baer

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 391 KB
Volume: 239
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00444-9

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✦ Synopsis

This work presents a quantum mechanical numerical study of the reactions F + H 2 (v = 0, j = 0-4) ~ HF + H carried out on the T5A potential energy surface. The calculations were performed within the Jz approximation and employed negative imaginary potentials, yielding state-selected cross sections and rate constants. The cross sections were compared with exact quantum mechanical and quasi-classical trajectory results and the rate constants were compared with experiment.

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