期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 108, 期 6, 页码 313-324出版社
SPRINGER-VERLAG
DOI: 10.1007/s00214-002-0383-5
关键词
chemical dynamics; molecular potential-energy surfaces
This paper reviews the construction of molecular potential-energy surfaces by an interpolation method which has been developed over the last several years. The method uses ab initio quantum chemistry calculations of the molecular electronic energy in an automated procedure to construct global potential-energy surfaces which can be used to simulate chemical reactions with either classical or quantum dynamics. The methodology is explained and several applications are presented to illustrate the approach.
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