Ab initio potential energy surfaces and nonadiabatic couplings involved in Be[sup 4+]+H[sub 2]

Errea, L. F.; Gorfinkiel, J. D.
January 1997
Journal of Chemical Physics;1/1/1997, Vol. 106 Issue 1, p172
Academic Journal
Examines the ab initio potential energy surfaces and nonadiabatic couplings involved in quasimolecule electron rearrangement. Main characteristics of the potential energy curves and nonadiabatic couplings for quasimolecules; Accuracy and simplification attained with the block-diagonalization procedure.


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