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

Publication: Research - peer-reviewJournal article – Annual report year: 2011

  • Author: Pomogaev, Vladimir

    Siberian Federal University, Russia

  • Author: Pomogaeva, Anna

    University of Notre Dame, USA, Notre Dame Radiation Laboratory

  • Author: Avramov, Pavel

    Siberian Federal University, Russia

  • Author: Jalkanen, Karl J.

    Department of Physics, Technical University of Denmark, Denmark

  • Author: Kachin, Sergey

    Siberian Federal University, Russia

View graph of relations

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.
Original languageEnglish
JournalTheoretical Chemistry Accounts
Publication date2011
Volume130
Issue4-6
Pages609-632
ISSN1432-881X
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 2

Keywords

  • Electronic spectra, Molecular dynamics, Photophysical properties, Organic compounds
Download as:
Download as PDF
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
PDF
Download as HTML
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
HTML
Download as Word
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
Word

ID: 6377925