An ab initio study of CrC: A comparison of different levels of theory including density functional methods

被引：22

作者：

Maclagan, RGAR

Scuseria, GE

机构：

[1] RICE UNIV,DEPT CHEM,HOUSTON,TX 77251

[2] RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 106卷 / 04期

关键词：

D O I：

10.1063/1.473298

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：

A comparison is made of various ab initio methods with density functional models for the (3) Sigma(-), (5) Sigma(-), (7) Sigma(-) and (9) Sigma(-) states of CrC. The calculations confirm that the ground state of CrC is the (3) Sigma(-) state. The bond length in the (3) Sigma(-) State is 1.68 Angstrom and the harmonic vibrational frequency is about 675 cm(-1). The hybrid density functional (B3LYP) calculations are in good agreement with the higher level multireference configuration interaction calculations. (C) 1997 American Institute of Physics.

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页码：1491 / 1494

页数：4

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