TY - JOUR
T1 - A quantum mechanical study of the reactive F + H2 system. A comparison between approximate (jz), exact and quasi-classical cross sections
AU - Rosenman, Efrat
AU - Hochman-Kowal, Sipora
AU - Persky, Avigdor
AU - Baer, Michael
PY - 1995/6/9
Y1 - 1995/6/9
N2 - This work presents a quantum mechanical numerical study of the reactions F + H2(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.
AB - This work presents a quantum mechanical numerical study of the reactions F + H2(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.
UR - http://www.scopus.com/inward/record.url?scp=4143090467&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(95)00444-9
DO - 10.1016/0009-2614(95)00444-9
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AN - SCOPUS:4143090467
SN - 0009-2614
VL - 239
SP - 141
EP - 147
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -