Molecular potential-energy surfaces by interpolation: Further refinements

被引：128

作者：

Thompson, KC ^{[1
]}

Collins, MA ^{[1
]}

机构：

[1] AUSTRALIAN NATL UNIV,RES SCH CHEM,CANBERRA,ACT 0200,AUSTRALIA

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1997年 / 93卷 / 05期

关键词：

D O I：

10.1039/a606038b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present some refinements of a recently developed scheme for interpolating and iteratively improving molecular potential-energy surfaces (PES). By comparison with an analytic surface for the OH + H-2 --> H2O + H reaction, we show that an accurate and smooth PES may be constructed using of the order of 100-200 calculations of the energy, energy gradient and second derivatives. The refinements rely, in part, on improved methods for determining the optimum locations for these calculations.

引用

页码：871 / 878

页数：8

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