✦ LIBER ✦

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

✍ Scribed by Robert G.A.R. Maclagan; Gustavo E. Scuseria

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 291 KB
Volume: 262
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)01054-8

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✦ Synopsis

A comparison is made of various ab initio methods, including density functional methods for the 2A and 2E states of VC. The calculations confirm that the ground state of VC is the 2A state. A 2II state is not well described by a single configuration. The bond length in the 2/% state is 1.65 ~,, 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.

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