Growing multiconfigurational potential energy surfaces with applications to X+H₂ (X=C,N,O) reactions
Date
2006-04-19
Authors
Netzloff, Heather M.
Collins, Michael A.
Gordon, Mark S.
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American Institute of Physics
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.
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Keywords: Electronic structure programs; Multiconfigurational wave functions; PES-building program; Potential energy surface (PES); Computation theory; Electromagnetic waves; Electronic structure; Interpolation; Quantum theory; Reaction kinetics; Potential energy
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The Journal of Chemical Physics
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