AN AB-INITIO STUDY OF CRC - A COMPARISON OF DIFFERENT LEVELS OF THEORY INCLUDING DENSITY-FUNCTIONAL METHODS

Authors
MACLAGAN RGAR SCUSERIA GE
Citation
Rgar. Maclagan et Ge. Scuseria, AN AB-INITIO STUDY OF CRC - A COMPARISON OF DIFFERENT LEVELS OF THEORY INCLUDING DENSITY-FUNCTIONAL METHODS, The Journal of chemical physics, 106(4), 1997, pp. 1491-1494
Citations number
31
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
106
Issue
4
Year of publication
1997
Pages
1491 - 1494
Database
ISI
SICI code
0021-9606(1997)106:4<1491:AASOC->2.0.ZU;2-1
Abstract
A comparison is made of various ab initio methods with density functio nal models for the (3) Sigma(-), (5) Sigma(-), (7) Sigma(-) and (9) Si gma(-) states of CrC. The calculations confirm that the ground state o f CrC is the (3) Sigma(-) state. The bond length in the (3) Sigma(-) S tate 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 inte raction calculations. (C) 1997 American Institute of Physics.