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Title: A simple quasi-diabatization scheme suitable for spectroscopic problems based on one-electron properties of interacting states

We present a simple quasi-diabatization scheme applicable to spectroscopic studies that can be applied using any wavefunction for which one-electron properties and transition properties can be calculated. The method is based on rotation of a pair (or set) of adiabatic states to minimize the difference between the given transition property at a reference geometry of high symmetry (where the quasi-diabatic states and adiabatic states coincide) and points of lower symmetry where quasi-diabatic quantities are desired. Compared to other quasi-diabatization techniques, the method requires no special coding, facilitates direct comparison between quasi-diabatic quantities calculated using different types of wavefunctions, and is free of any selection of configurations in the definition of the quasi-diabatic states. On the other hand, the method appears to be sensitive to multi-state issues, unlike recent methods we have developed that use a configurational definition of quasi-diabatic states. Results are presented and compared with two other recently developed quasi-diabatization techniques.
Authors:
 [1] ;  [2]
  1. Department of Chemistry, Harvey Mudd College, 241 Platt Blvd., Claremont, California 91711 (United States)
  2. Department of Chemistry and Biochemistry, The University of Texas at Austin, 1 University Ave., Austin, Texas 78712 (United States)
Publication Date:
OSTI Identifier:
22493711
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 5; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPARATIVE EVALUATIONS; CONFIGURATION; ELECTRONS; ENERGY LEVELS; GEOMETRY; ROTATION; SYMMETRY; WAVE FUNCTIONS