Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

5-1996

Journal or Book Title

Journal of Chemical Physics

Volume

104

Issue

17

First Page

6628

Last Page

6630

DOI

10.1063/1.471381

Abstract

A comparison is made of various ab initio methods, including density functional methods for the3Σ+ and 1Σ+ states of TiC. The calculated properties are sensitive to the level of theory. The results with the LSDA and BPW91 density functional methods are in poor agreement with higher level calculations obtained at the MRCI level of theory, but there is better agreement with the B3LYP method. The calculations confirm that the ground state of TiC is the 3Σ+ state.

Comments

The following article appeared in Journal of Chemical Physics 104 (1996): 6628 and may be found at doi:10.1063/1.471381.

Rights

Copyright 1996 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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