Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

Тип публикации: статья из журнала

Год издания: 2011

Идентификатор DOI: 10.1007/s00214-011-0936-6

Ключевые слова: 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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Издание

Журнал: THEORETICAL CHEMISTRY ACCOUNTS

Выпуск журнала: Vol. 130, Is. 04.06.2017

Номера страниц: 609-632

ISSN журнала: 1432881X

Место издания: NEW YORK

Издатель: SPRINGER

Авторы

  • Pomogaev V. (Notre Dame Radiation Laboratory,University of Notre Dame)
  • Avramov P. (Kirensky Institute of Physics)
  • Kachin S. (Siberian Federal University)
  • Pomogaeva A. (Notre Dame Radiation Laboratory,University of Notre Dame)
  • Jalkanen K.J. (Department of Physics, Quantum Protein (QuP) Center,Technical University of Denmark)

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