TY - JOUR
T1 - Improved parametrization of diatomics-in-molecules potential energy surface for Na(3p 2P)+H2→Na(3s 2S)+H2
AU - Biais, Normand C.
AU - Truhlar, Donald G.
AU - Garrett, Bruce C.
PY - 1983
Y1 - 1983
N2 - 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.
AB - 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.
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U2 - 10.1063/1.445256
DO - 10.1063/1.445256
M3 - Article
AN - SCOPUS:33751041422
SN - 0021-9606
VL - 78
SP - 2956
EP - 2961
JO - The Journal of chemical physics
JF - The Journal of chemical physics
IS - 6
ER -