ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Diabatic potential-energy functions for the two lowest excited states of the doublet HeH2+ system which fit published ab initio data [McLaughlin and Thompson, J. Chem. Phys. 70, 2748 (1979)] at a quantitative level have been obtained, similar to that obtained previously for the ground state (root-mean-square error about 1 kcal/mol), and without any quantity of ad hoc character, preserving the accuracy of the ab initio points. The corresponding adiabatic potential-energy functions are obtained by solving a 2×2 determinant that uses the diabatic energies and an interaction term fitted to the lowest eigenvalue to obtain a global root mean square as low as possible (0.93 kcal/mol). The lowest adiabatic potential-energy function satisfies the criteria needed to be used in full three-dimensional scattering calculations for the collisionally-induced predissociation charge-exchange reaction He++H2→He+H++H and, using the ground-state potential-energy surface also, the collision-induced dissociation reaction H2+(v)+He→He+H++H and the exoergic reaction He++H2→HeH++H.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.464676
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