We report a new set of diatomics‐in‐molecules potential energy surfaces and electronically adiabatic couplings for the process Na(3p 2P) +H2 → Na(3s 2S)+H2. The surfaces of our previous paper [D. G. Truhlar, J. W. Duff, N. C. Blais, J. C. Tully, and B. C. Garrett, J. Chem. Phys. 77, 764 (1982)] are improved by employing a new parametrization for the 3Σ+ diabatic potential energy curves of NaH. The 3Σ+ diabatic Hamiltonian matrix Hn is based on small‐basis‐set valence‐bond calculations for Hn12, and the diagonal elements are adjusted to yield accurate 3Σ+ adiabatic potential curves. The new surfaces are compared to the recent ab initio results obtained by the coupled‐electron‐pairs approximation [P. Botschwina, W. Meyer, I. V. Hertel, and W. Reiland, J. Chem. Phys. 75, 5438 (1981)], and the comparison indicates good agreement between the semiempirical and ab initio surfaces.
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15 March 1983
Research Article|
March 15 1983
Improved parametrization of diatomics‐in‐molecules potential energy surface for Na(3p 2P)+H2 → Na(3s 2S)+H2
Normand C. Blais;
Normand C. Blais
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
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Donald G. Truhlar;
Donald G. Truhlar
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
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Bruce C. Garrett
Bruce C. Garrett
Chemical Dynamics Corporation, Columbus, Ohio 43220
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J. Chem. Phys. 78, 2956–2961 (1983)
Article history
Received:
September 09 1982
Accepted:
November 19 1982
Citation
Normand C. Blais, Donald G. Truhlar, Bruce C. Garrett; Improved parametrization of diatomics‐in‐molecules potential energy surface for Na(3p 2P)+H2 → Na(3s 2S)+H2. J. Chem. Phys. 15 March 1983; 78 (6): 2956–2961. https://doi.org/10.1063/1.445256
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