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

J. Chem. Phys. 106, 1491 (1997); doi:10.1063/1.473298

Issue Date: 22 January 1997

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Robert G. A. R. Maclagan and Gustavo E. Scuseria
Department of Chemistry and Rice Quantum Institute, Rice University, Houston, Texas 77251-1892
A comparison is made of various ab initio methods with density functional models for the 3Sigma–, 5Sigma–, 7Sigma– and 9Sigma– states of CrC. The calculations confirm that the ground state of CrC is the 3Sigma– state. The bond length in the 3Sigma– state is 1.68 Å 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. ©1997 American Institute of Physics.
History: Received 16 August 1996; accepted 17 October 1996
Permalink: http://link.aip.org/link/?JCPSA6/106/1491/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ar
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 31.15.Ew
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory
  • 31.25.Nj
    Electronic structure of atoms, molecules and their ions: theory Electron correlation calculations for atoms and molecules Electron-correlation calculations for diatomic molecules
  • YEAR: 1996-97

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (32)
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