title: N-state adiabatic-to-diabatic transformation angle: theory and application.
abstract: 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.
authors.affiliation: Department of Theoretical Physics, University of Debrecen, Debrecen, Hungary.
authors.forename: T
authors.initials: T
authors.lastname: Vértesi
authors.forename: E
authors.initials: E
authors.lastname: Bene
authors.forename: A
authors.initials: A
authors.lastname: Vibók
authors.forename: G J
authors.initials: GJ
authors.lastname: Halász
authors.forename: M
authors.initials: M
authors.lastname: Baer