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

Heather M. Netzloff*, Michael A. Collins, Mark S. Gordon

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    24 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Article number154104
    JournalJournal of Chemical Physics
    Volume124
    Issue number15
    DOIs
    Publication statusPublished - 2006

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