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Вид документа : Статья из журнала
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Автор(ы) : Pomogaev V., Avramov P. V., Kachin S., Pomogaeva A., Jalkanen K. J.
Заглавие : Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods
Место публикации : Theor. Chem. Acc. - NEW YORK: SPRINGER, 2011. - Vol. 130, is. 4-6. - С. 609-632. - DEC. - ISSN 1432-881X, DOI 10.1007/s00214-011-0936-6
Примечания : Cited Reference Count: 112. - Гранты: We would like to acknowledge scientific discussions with the following collaborators and friends: Daniel Chipman, Victor Ya. Artyukhov for common discussions concerning theoretical questions and methodology; John S. Tse and Dennis D. Klug for initial discussions concerning the properties of cyanoanthracene; and Yuriko Aoki for discussions of benzene and estradiol. We would also like to thank the following funding agencies and institutions for supporting this work during its various stages of development: Kyushu University, Japan; Steacie Institute for Molecular Sciences, Canada; University of Notre Dame, USA; Siberian Physical-Technical Institute, Russia; Siberian Federal University, Russia; Kirensky Institute of Physics, Russia. We would like to thank FAPESP for project 16782-2/2009 which allowed Prof. Jalkanen to visit LEVB at UniVaP for the period from June 2010 to May 2011 from the Quantum Protein (QuP) Center at the Technical University in Denmark during which time this work was completed.Финансирующая организация: Kyushu University, Japan; Steacie Institute for Molecular Sciences, Canada; University of Notre Dame, USA; Siberian Physical-Technical Institute, Russia; Siberian Federal University, Russia; Kirensky Institute of Physics, Russia
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
INITIO MOLECULAR-DYNAMICS
CIRCULAR-DICHROISM SPECTRA
LASER-INDUCED FLUORESCENCE
NUCLEAR SHIELDING TENSORS
ALANINE N'-METHYLAMIDE
ALKALINE-EARTH DIMERS
ABSORPTION-SPECTRA
HYDRATED ELECTRON
AQUEOUS-SOLUTION
Ключевые слова (''Своб.индексиров.''): organic compounds--molecular dynamics--photophysical properties--electronic spectra--electronic spectra--molecular dynamics--organic compounds--photophysical properties
Аннотация: Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol, benzene, and cyanoanthracene have been simulated, and most notably, the increase in the spectral intensity for the lowest excited state transition as the temperature is increased observed experimentally is well reproduced. In addition, this method has been extended to treat luminescent processes also, and it is seen that the experimental emission spectrum of cyanoanthracene is also well described. The method still needs further refinement, but results to date, including those presented in this work, document clearly that our model is one which is able to treat the many complex effects that the environment have on electronic absorption and emission spectra.
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