AN AB-INITIO STUDY OF THE FCP POTENTIAL-ENERGY SURFACE

被引：3

作者：

CHEUNG, YS ^{[1
]}

LI, WK ^{[1
]}

机构：

[1] CHINESE UNIV HONG KONG, DEPT CHEM, SHA TIN, HONG KONG

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 339卷

关键词：

D O I：

10.1016/0166-1280(95)04184-8

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 surface of FCP was studied with high-level single-reference electron correlated optimization. It was found that linear FPC is a potential energy minimum at the RMP2 and RMP4 levels of theory but a maximum at UMP2, RPM3, UMP3 and UMP4. Moreover, various numbers of minima (Min) and saddle points (TSs) were found on the restricted and unrestricted MPn (n = 2-4) surfaces: 3 Min and 2 TSs on RMP2, 3 Min and 3 TSs on UMP2, 2 Min and 2 TSs on RMP3, 3 Min and 3 TSs on UMP3, 3 Min and 2 TSs on RMP4, and 3 Min and 3 TSs on UMP4. However, at the more reliable quadratic CI and Brueckner doubles levels of theory, only two minima, corresponding to linear FCP and bent FPC (bond angle about 110 degrees), and two saddle points were found on the potential energy surface.

引用

页码：39 / 44

页数：6

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