Highly accurate ab initio calculation of the interaction potential for two sodium atoms with parallel spins

被引：20

作者：

Gutowski, M ^{[1
]}

机构：

[1] Pacific NW Lab, Dept Mat Sci, Richland, WA 99352 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 10期

关键词：

D O I：

10.1063/1.478384

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：

The potential energy curve for Na(2) in the a (3)Sigma(u)(+) state is characterized by the R(e) and D(e) parameters which are found to be equal to 5.192 Angstrom and 177.7 cm(-1), respectively, at the coupled cluster level of theory with single, double, and noniterative triple excitations. It is argued that the theoretical value of R(e) may be more accurate than that extracted from the experimental data [Friedman-Hill and Field, J. Chem. Phys. 96, 2444 (1992)]. (C) 1999 American Institute of Physics. [S0021-9606(99)30810-2].

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收藏

页码：4695 / 4698

页数：4

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