IS HPC A MINIMUM ON THE HCP POTENTIAL SURFACE - A FAILURE OF THE MOLLER-PLESSET PERTURBATION-THEORY

被引：19

作者：

MA, NL ^{[1
]}

WONG, SS ^{[1
]}

PADDONROW, MN ^{[1
]}

LI, WK ^{[1
]}

机构：

[1] UNIV NEW S WALES,SCH CHEM,KENSINGTON,NSW 2033,AUSTRALIA

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 213卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)85439-U

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：

Single reference electron correlated optimizations were carried out for linear phosphaethyne (HCP) and isophosphaethyne (HPC) in order to determine whether HPC is a species capable of existence. It was found that HPC is a potential energy minimum at the RMP2, RMP4, UMP2, UMP3 and UMP4 levels of theory but a potential energy maximum at RMP3. However, at the more reliable quadratic CI and Brueckner doubles levels of theory, HPC is found to be a potential energy maximum.

引用

页码：189 / 195

页数：7

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