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On Theoretical Study of a Molecular Dimer System
Author(s) -
Hayashi M.,
Shiu Y. J.,
Chang C. H.,
Liang K. K.,
Chang R.,
Yang T. S.,
Islampour R.,
Yu J.,
Lin S. H.
Publication year - 1999
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199900054
Subject(s) - chemistry , dimer , computational chemistry , nanotechnology , organic chemistry , materials science
In this paper, the vibronic structure of a dimer system is studied both theoretically and numerically. To construct adiabatic potential surfaces and electronic and vibrational wave functions for a dimer system, the adiabatic approximation is applied to two identical molecules, each of which has two electronic states with one vibrational mode. In this scheme, the excitonic splitting results not only from the electronic coupling of two molecules, but also from the vibronic coupling in each molecule. By using the resulting wavefunctions and the corresponding energies, the absorption and fluorescence spectra are studied. The effect of temperature on these spectra is also studied.