Improved parametrization of diatomics-in-molecules potential energy surface for Na(3p 2P)+H2→Na(3s 2S)+H2

Normand C. Biais, Donald G. Truhlar, Bruce C. Garrett

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We report a new set of diatomics-in-molecules potential energy surfaces and electronically adiabatic couplings for the process Na(3p 2P)+H 2→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 H12n, 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.

Original languageEnglish (US)
Pages (from-to)2956-2961
Number of pages6
JournalThe Journal of chemical physics
Issue number6
StatePublished - Jan 1 1983

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