N-state adiabatic-to-diabatic transformation angle: theory and application.
In this article is discussed a new diabatization procedure which is expected to be reliable and, also, relatively easy to implement. This procedure takes into account the two main ingredients related to diabatization: (1) The size N of the smallest (relevant) group of states that forms a Hilbert subspace (this fact enforces the dimension of the adiabatic-to-diabatic transformation matrix to be N). (2) The total energy E which determines the number of open states, p, within this group of N states. The main emphasis in this manuscript is on the case that N is arbitrary but p is equal to 2. The various derivations as well as the final results are accompanied by numerical examples extracted from three- to five-state ab initio calculations for the H + H2 system.
Vértesi
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Department of Theoretical Physics, University of Debrecen, Debrecen, Hungary.
Bene
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E
Vibók
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Halász
G J
GJ
Baer
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