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Ab initio studies on the interstellar molecules C3H2 and C3H and the mechanism for the neutral–neutral reaction C(3P)+C2H2
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An ab initio study of TiC: A comparison of different levels of theory including density functional methods

J. Chem. Phys. 104, 6628 (1996); doi:10.1063/1.471381

Issue Date: 1 May 1996

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Michael D. Hack, Robert G. A. R. Maclagan, and Gustavo E. Scuseria
Department of Chemistry and Rice Quantum Institute, Rice University, Houston, Texas 77251-1892

Mark S. Gordon
Department of Chemistry, Iowa State University, Ames, Iowa 50011
A comparison is made of various ab initio methods, including density functional methods for the 3Sigma+ and 1Sigma+ 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 3Sigma+ state. ©1996 American Institute of Physics.
History: Received 11 December 1995; accepted 19 January 1996
Permalink: http://link.aip.org/link/?JCPSA6/104/6628/1
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KEYWORDS and PACS

Keywords
PACS
  • 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

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0021-9606 (print)   1089-7690 (online)
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REFERENCES (21)
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