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Growing multiconfigurational potential energy surfaces with applications to X+H2 (X=C,N,O) reactions

J. Chem. Phys. 124, 154104 (2006); doi:10.1063/1.2185641

Published 19 April 2006

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Heather M. Netzloff
Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia and Department of Chemistry, Iowa State University, Ames, Iowa 50011

Michael A. Collins
Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia

Mark S. Gordon
Department of Chemistry, Iowa State University, Ames, Iowa 50011
A previously developed method, based on a Shepard interpolation procedure to automatically construct a quantum mechanical potential energy surface (PES), is extended to the construction of multiple potential energy surfaces using multiconfigurational wave functions. These calculations are accomplished with the interface of the PES-building program, GROW, and the GAMESS suite of electronic structure programs. The efficient computation of multiconfigurational self-consistent field surfaces is illustrated with the C+H2, N+H2, and O+H2 reactions. ©2006 American Institute of Physics
History: Received 16 December 2004; accepted 16 February 2006; published 19 April 2006
Permalink: http://link.aip.org/link/?JCPSA6/124/154104/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.20.Kh
    Potential energy surfaces for chemical reactions
  • 82.30.Cf
    Atom and radical chemical reactions; chain reactions, molecule-molecule reactions
  • 82.20.Wt
    Computational modeling and simulation of chemical kinetics
  • 82.20.Ej
    Quantum theory of reaction cross section in chemical kinetics
  • YEAR: 2006

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PUBLICATION DATA

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