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Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Malinin, Sergey V. Tretiak, Sergei Chernyak, Vladimir Y. |
| Copyright Year | 2010 |
| Abstract | The electronic excitation energies and transition dipole moments are the essential ingredients to compute an optical spectrum of any molecular system. Here we extend the exciton scattering (ES) approach, originally developed for computing excitation energies in branched conjugated molecules, to the calculation of the transition dipole moments. The ES parameters that characterize contributions of molecular building blocks to the total transition dipole can be extracted from the quantum-chemical calculations of the excited states in simple molecular fragments. Using these extracted parameters, one can then effortlessly calculate the oscillator strengths and optical spectra of various large molecular structures. We illustrate application of this extended ES approach using an example of phenylacetylene-based molecules. Absorption spectra predicted by the ES approach show close agreement with the results of the reference quantum-chemical calculations. |
| Starting Page | 124103 |
| Ending Page | 124103 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| PubMed reference number | 20370110 |
| Journal | Medline |
| Volume Number | 132 |
| Issue Number | 12 |
| Alternate Webpage(s) | http://cnls.lanl.gov/~serg/postscript/JChemPhys_132_124103.pdf?origin=publication_detail |
| Alternate Webpage(s) | https://doi.org/10.1063/1.3366521 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
