Ab initio MRCI calculation and modeling of the A1Π potential energy curve of CO

被引：10

作者：

Jimeno, P ^{[1
]}

Voronin, AI ^{[1
]}

Varandas, AJC ^{[1
]}

机构：

[1] Univ Coimbra, Dept Quim, P-3049 Coimbra, Portugal

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1998年 / 192卷 / 01期

关键词：

D O I：

10.1006/jmsp.1998.7686

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

We report a MRCI study of the A (II)-I-1 potential energy curve of CO. The calculated ab initio energies are analytically modeled using the EHFACE2 and RKHS methods. A barrier of similar to 730 cm(-1) is predicted at an internuclear distance of similar to 4.2a(0) in agreement with previous calculations and spectroscopic measurements. The origin of such a barrier is briefly discussed. (C) 1998 Academic Press.

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页码：86 / 90

页数：5

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