Diagrammatic Perturbation Theory: Potential Curves for the Ground State of the Carbon Monoxide Molecule

被引：17

作者：

Wilson, Stephen ^{[1
]}

机构：

[1] NASA, Goddard Space Flight Ctr, Inst Space Studies, New York, NY 10025 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1977年 / 12卷 / 04期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1002/qua.560120403

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：

Diagrammatic many-body perturbation theory is used to calculate the potential energy function for the X(1)Sigma(+) state of the CO molecule near the equilibrium nuclear configuration. Spectroscopic constants are derived from a number of curves which are obtained from calculations taken through third order in the energy. By forming [2/1] Pade approximants to the constants we obtain: r(e) = 1.175 angstrom (1.128 angstrom), B(e) = 1.943 cm(-1) (1.9312 cm(-1)), alpha(beta)(e) = 0.0156 cm(-1) (0.0175 cm(-1)), omega(e) = 2247 cm(-1) (21 70 cm(-1)), omega(e)chi(e), = 12.16 cm(-1) (13.29 cm(-1)), where the experimental values are given in parenthesis.

引用

页码：609 / 622

页数：14

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