화학공학소재연구정보센터
Chemical Physics Letters, Vol.433, No.1-3, 199-203, 2006
Application of a reflection principle to spectroscopic transitions in molecular dimers
Absorption spectra of molecular dimers are calculated within the reflection approximation which ignores the kinetic energy operators in the respective Hamiltonians. In treating a single vibrational degree-of-freedom for each monomer unit, it is found that band positions and band shapes are excellently reproduced as compared to the numerically exact calculation. In particular, it is shown that the spectra originating from the coupled electronically excited states can be related to the probability density of the initial wave function in the ground electronic state along a single center-of-mass coordinate. (c) 2006 Elsevier B.V. All rights reserved.