期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 113, 期 4, 页码 225-232出版社
SPRINGER
DOI: 10.1007/s00214-004-0626-8
关键词
potential energy surface; reaction dynamics; interpolation; ammonia
An ab initio interpolated potential energy surface for the hydrogen abstraction and exchange reactions between ammonia and a hydrogen atom is reported. The interpolation is constructed over a set of data points calculated at the unrestricted coupled cluster approximation, using single and double excitations, and including the triple excitations non-iteratively. New data point selection methods were used to improve the convergence and accuracy of the interpolated surface.
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