Horinek, Dominik and Dick, Bernhard (1999) The potential energy surfaces of the six lowest singlet states of HOCl: global optimization of parameters for an extended anti-Morse function and a diatomics-in-molecules (DIM) model. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1 (11). pp. 2667-2674. ISSN 1463-9076, 1463-9084
Full text not available from this repository.Abstract
The potential energy function of the electronic ground state and the five lowest excited singlet states of HOCl are described by analytical functions. The parameters contained in these functions were optimized through a global fit to ab initio data from Nanbu and Iwata (J. Phys. Chem., 1992, 96, 2103), employing a genetic algorithm. An improved parametrization of the functional form originally proposed by Nanbu and Iwata was found, which uses 12 parameters for each surface. A fit of equal quality was obtained with functions derived with the diatomics-in-molecules (DIM) approach. These describe all 6 singlet states simultaneously with a common parameter set of only 20 parameters. Within this model the extension for including the O-H distance as an additional coordinate is straightforward.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PHOTODISSOCIATION; DYNAMICS |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Dominik Horinek Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 10 Feb 2023 09:15 |
| Last Modified: | 10 Feb 2023 09:15 |
| URI: | https://pred.uni-regensburg.de/id/eprint/49224 |
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