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- W933772007 abstract "An eight-configuration diatomics-in-molecules formalism with symmetrically orthogonalized diabatic input is used to calculate the three lowest potential energy surfaces and nonadiabatic couplings for Na+H/sub 2/ collisions. The singlet diatomic input for NaH and the singlet and triplet diatomic input for H/sup -//sub 2/ are chosen to reproduce the accurate adiabatic curves for those cases, and the diatomic input for H/sub 2/ is based on theoretical interpretations of the resonance states. Trajectory calculations are carried out using the calculated 2 /sup 2/A' potential surface and nonadiabatic couplings, and the choice of H/sup -//sub 2/ input is found to sensitively affect the H/sub 2/ vibrational excitation in the resonance-line quenching process. One H/sup -//sub 2/ curve, based on the work of Wadehra and Bardsley, yields an amount of vibrational excitation similar to that observed experimentally. The resulting set of potential energy surfaces provides a reasonable microscopic interpretation of the chemical dynamics of the quenching process Na(3p/sup 2/P)+H/sub 2/(v = 0, low j) ..-->..Na(3s/sup 2/S)+H/sub 2/(v',j')." @default.
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- W933772007 date "1982-07-15" @default.
- W933772007 modified "2023-09-23" @default.
- W933772007 title "Quenching of Na(3 /sup 2/P) by H/sub 2/: Interactions and dynamics" @default.
- W933772007 hasPublicationYear "1982" @default.
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