Schemmel, Dominik and Schuetz, Martin (2007) Phenol-water(1 <= n <= 3) revisited: An ab initio study on the photophysics of these clusters at the level of coupled cluster response theory. JOURNAL OF CHEMICAL PHYSICS, 127 (17): 174304. ISSN 0021-9606,
Full text not available from this repository. (Request a copy)Abstract
The S-1(pi(*)<-pi) state surfaces of the phenol-water(1 <= n <= 3) clusters are reexplored at the level of coupled cluster response theory. The global minima for n=2 and n=3 so obtained are qualitatively different from those reported so far, which were obtained with methods such as configuration interaction singles or complete active space self-consistent field lacking dynamical electron correlation effects. Furthermore, the minimum-energy points on the conical intersection seams were located in this work. The results of these calculations offer a qualitative explanation for the anomalous photophysical behavior (broad congested absorption band structure, low quantum yield, short lifetime) of n=2 and the observed predissociation of n=3 at excess energies beyond approximate to 100 cm(-1), resolving a disagreement between theory and experiment which persisted for almost a decade. (c) 2007 American Institute of Physics.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ANALYTICAL ENERGY GRADIENTS; PHENOL-WATER CLUSTERS; UV DOUBLE-RESONANCE; INTERMOLECULAR VIBRATIONS; MODEL CC2; THEORETICAL CHARACTERIZATION; IDENTITY APPROXIMATION; PERTURBATION-THEORY; ABSORPTION-SPECTRA; SUPERSONIC JET; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 26 Nov 2020 12:38 |
| Last Modified: | 26 Nov 2020 12:38 |
| URI: | https://pred.uni-regensburg.de/id/eprint/31929 |
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