Schemmel, Dominik and Schuetz, Martin (2008) The 2-naphthol-water(2) cluster: Two competing types of hydrogen-bonding arrangements. JOURNAL OF CHEMICAL PHYSICS, 129 (3): 034301. ISSN 0021-9606,
Full text not available from this repository. (Request a copy)Abstract
The potential energy surfaces of the S(0) and S(1)(pi*<-pi) states of the 2-naphthol(H(2)O)(n), n is an element of{1,2} clusters were explored at the level of coupled cluster (CC2) response theory. In the electronic ground state two different types of hydrogen-bonding networks coexist for n=2, (i) a cyclic one [similar to those of the water trimer and phenol(H(2)O)(2)] where the hydroxy group of the aryl alcohol acts simultaneously as H donor for the first, and as H acceptor for the second water molecule, and (ii) a hydrogen-bonding arrangement where the aromatic pi system is taking over the role as H acceptor. In the S(1) state, on the other hand, the cyclic conformers are unstable. Consequently, the first group of cyclic ground state conformers gives rise to broad unstructured band shapes in the absorption spectrum, whereas the second group of conformers involving the aromatic pi system gives rise to nicely structured band shapes. Based on these results the puzzling absorption spectrum of the n=2 cluster can properly be interpreted. (C) 2008 American Institute of Physics.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | THE-IDENTITY APPROXIMATION; MODEL CC2; GAS-PHASE; BASIS-SETS; RESOLUTION; VIBRATIONS; STATES; SPECTROSCOPY; GRADIENTS; SPECTRA; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 28 Oct 2020 07:58 |
| Last Modified: | 28 Oct 2020 07:58 |
| URI: | https://pred.uni-regensburg.de/id/eprint/30611 |
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