A REEVALUATION OF THE H3-POTENTIAL

被引：28
作者：
BAUSCHLICHER, CW
LANGHOFF, SR
PARTRIDGE, H
机构：
[1] NASA Ames Research Center, Moffett Field
来源：
CHEMICAL PHYSICS LETTERS | 1990年 / 170卷 / 04期
关键词：
D O I：
10.1016/S0009-2614(90)87029-Q
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：
Ab initio calculations are performed for H3 to evaluate the accuracy of fitted potentials, primarily in the energy region between 23 and 33 kcal/mol above H+H2. The double many-body expansion (DMBE) of Truhlar and co-workers is found to agree with all of the ab initio points to within 1.13 kcal/mol and to have a root mean square deviation with the computed points of 0.42 kcal/mol. We also show that expansion of the one-particle basis set reduces the difference with the DMBE surface slightly. © 1990.
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页码：345 / 348
页数：4
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