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Title: The exact wavefunction factorization of a vibronic coupling system

We investigate the exact wavefunction as a single product of electronic and nuclear wavefunction for a model conical intersection system. Exact factorized spiky potentials and nodeless nuclear wavefunctions are found. The exact factorized potential preserves the symmetry breaking effect when the coupling mode is present. Additionally nodeless wavefunctions are found to be closely related to the adiabatic nuclear eigenfunctions. This phenomenon holds even for the regime where the non-adiabatic coupling is relevant, and sheds light on the relation between the exact wavefunction factorization and the adiabatic approximation.
Authors:
; ; ;  [1]
  1. Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, D–69120 Heidelberg (Germany)
Publication Date:
OSTI Identifier:
22255168
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; ADIABATIC APPROXIMATION; COUPLING; EIGENFUNCTIONS; FACTORIZATION; SYMMETRY BREAKING; WAVE FUNCTIONS