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Electronic states of thallium clusters and their positive ions [Tln,Tl<sub>n</sub><sup> + </sup> (n=2–5)]
Structure and energy separations of low-lying electronic states of Tln (n=3–5) clusters and their positive ions are computed using the complete-active-space multiconfiguration self-consistent fi...

A comparison of the coupled cluster and internally-contracted averaged coupled-pair-functional levels of theory for the calculation of the MCH<sub>2</sub><sup> + </sup> binding energies for M=Sc to Cu

J. Chem. Phys. 97, 7471 (1992); doi:10.1063/1.463518

Issue Date: 15 November 1992

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Charles W. Bauschlicher, Jr. and Harry Partridge
NASA Ames Research Center, Moffett Field, California 94035

Gustavo E. Scuseria
Department of Chemistry and Rice Quantum Institute, Rice University, Houston, Texas 77251-1892
The correlation contribution to the M–C binding energy for the MCH<sub>2</sub><sup> + </sup> systems can exceed 100 kcal/mol. At the self-consistent field (SCF) level, these systems can be more than 50 kcal/mol above the fragment energies. In spite of the poor zeroth-order reference, the CCSD(T), method is shown to provide an accurate description of these systems. The maximum difference between the CCSD(T) and internally contracted averaged coupled-pair function binding energies is 1.5 kcal/mol for CrCH<sub>2</sub><sup> + </sup>, with the remaining systems agreeing to within 1.0 kcal/mol. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 22 June 1992; accepted 3 August 1992
Permalink: http://link.aip.org/link/?JCPSA6/97/7471/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.-d
    Electronic structure of atoms and molecules: theory Specific calculations and results
  • YEAR: 1992

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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