Vibronic and spin-orbit coupling effects in the absorption spectra of pyrazine: A quantum chemical approach
Derivatives of dipole transition moments between spin–orbit coupled (SOC) multireference configuration interaction wave functions have been used in conjunction with vibrational frequencies from density functional theories to compute vibronic S1←S0 (11B3u11Ag ) and T1←S0 (13B3u←11Ag) absorption spect...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2019-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2019/0352-51391900048D.pdf |