期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3680256
关键词
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资金
- U.S. Department of Energy (DOE) [DE-FG02-05ER15694, DE-FG0-297ER14782]
- National Natural Science Foundation of China (NNSFC) [21133006]
- Missouri Research Board
We report a chemically accurate global potential energy surface for the HOCO system based on high-level ab initio calculations at similar to 35 000 points. The potential energy surface is shown to reproduce important stationary points and minimum energy paths. Quasi-classical trajectory calculations indicated a good agreement with experimental data. (C) 2012 American Institute of Physics. [doi: 10.1063/1.3680256]
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