期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4861230
关键词
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资金
- National Natural Science Foundation of China [21133006, 21273104, 91021010, 21222308, 21103187]
- Ministry of Science and Technology [2013CB834601]
- Department of Energy [DE-FG02-05ER15694]
The photodissociation dynamics of H2O in its first absorption band is investigated on an accurate potential energy surface based on a large number of high-level ab initio points. Several rovibrational states of the parent molecule are considered. Different from most previous theoretical studies, the spin-orbit and Lambda-doublet populations of the open-shell OH fragment are reported from full-dimensional wave packet calculations. The populations of the two spin-orbit manifolds are in most cases close to the statistical limit, but the Lambda-doublet is dominated by the A '' component, thanks largely to the fast in-plane dissociation of H2O((A) over tilde (1)A ''). Comparisons with experimental data and a Franck-Condon model are generally very good, although some discrepancies exist. (C) 2014 AIP Publishing LLC.
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