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

被引：18

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：

CHEMICAL PHYSICS LETTERS | 1996年 / 262卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(96)01054-8

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：

A comparison is made of various ab initio methods, including density functional methods for the (2) Delta and (2) Sigma states of VC. The calculations confirm that the ground state of VC is the (2) Delta state. A (2) Pi state is not well described by a single configuration. The bond length in the (2) Delta state is 1.65 Angstrom, the dissociation energy 2.9 eV, and the harmonic vibrational frequency is about 733 cm(-1). The B3LYP predictions are good, but not as good as found for TiC and CrC.

引用

页码：87 / 90

页数：4

共 30 条

[11] An ab initio study of TiC: A comparison of different levels of theory including density functional methods [J].