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Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline.
- Source :
- Journal of Computational Chemistry; Jun2015, Vol. 36 Issue 15, p1124-1131, 8p
- Publication Year :
- 2015
-
Abstract
- In this study, we predict vibronic two-photon absorption (TPA) spectra for 4-nitroaniline in vacuo. The simulations are performed using density functional theory and the approximate second-order coupled-cluster singles and doubles model CC2. Thereby we also demonstrate the possibility of simulations of vibronic TPA spectra with ab initio wavefunction methods that include electron correlation for medium-sized systems. A special focus is put on the geometric derivatives of the second-order transition moment and the dipole moment difference between the charge-transfer excited state and the ground state. The results of CC2 calculations bring new insight into the vibronic coupling mechanism in TPA spectra of 4-nitroniline and demonstrate that the mixed term is quite large and that it also exhibits a negative interference with the Franck-Condon contribution. © 2015 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 01928651
- Volume :
- 36
- Issue :
- 15
- Database :
- Complementary Index
- Journal :
- Journal of Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 102271347
- Full Text :
- https://doi.org/10.1002/jcc.23903