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Theoretical study of the low-lying excited singlet states of furan
| Content Provider | Semantic Scholar |
|---|---|
| Author | Gromov, Evgeniy V. Trofimov, Alexander B. Vitkovskaya, Nadezhda M. Schirmer, Jochen Köppel, Horst |
| Copyright Year | 2003 |
| Abstract | 2 (V), 1 A 1 (V8), respectively, at the C 2v ground-state molecular configuration# have been studied using the equation-of-motion coupled-cluster singles and doubles method ~EOM-CCSD!. Full geometry optimizations with subsequent computation of harmonic vibrational frequencies have been performed in order to locate and characterize stationary points on the potential energy surfaces ~PES!. The latter optimization work was enabled by the availability of analytic energy gradient techniques for the EOM-CCSD approach. A major new finding is that both the 1 B2(V) and 1 A1(V8) valence states are unstable with respect to non-totally symmetric distortions at the C2v configuration. The symmetry breaking in the 1 B2(V) state involves an in-plane coordinate of b2 symmetry. The relaxation process begins on the S2 adiabatic PES and, after passing through a conical intersection of the S2 and S1 PES, continues on the S1 surface, taking the system finally to the adiabatic minimum ofS1 ( 1 A2 state!. The 1 A1(V8) valence state is found to be unstable with respect to the out-of-plane bending coordinates of b1 and a2 symmetry. The resulting relaxed molecular structures have Cs and C2 symmetry, respectively. The present findings are analyzed in terms of a linear vibronic coupling model and spectroscopic implications are discussed. © 2003 American Institute of Physics. @DOI: 10.1063/1.1578051# |
| Starting Page | 737 |
| Ending Page | 753 |
| Page Count | 17 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.1578051 |
| Alternate Webpage(s) | https://homepage.univie.ac.at/mario.barbatti/papers/5memb/furan/gromov_jcp_119_2003_737.pdf |
| Alternate Webpage(s) | https://isu.ru/ru/about/others/lab_kvant_himii/docs/furan_surf.pdf |
| Alternate Webpage(s) | https://doi.org/10.1063/1.1578051 |
| Volume Number | 119 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
