N-state adiabatic-to-diabatic transformation angle: Theory and application

T. Vértesi, E. Bene, A. Vibók, G. J. Halász, M. Baer

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37 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)3476-3484
Number of pages9
JournalJournal of Physical Chemistry A
Issue number15
Publication statusPublished - Apr 21 2005


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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