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Zusammenfassung
The potential energy function of the electronic ground state and the five lowest excited singlet states of HOCl were described by anal. functions. The parameters contained in these functions were optimized through a global fit to ab initio data from Nanbu and Iwata, employing a genetic algorithm. An improved parametrization of the functional form originally proposed by Nanbu and Iwata was found, ...
Zusammenfassung
The potential energy function of the electronic ground state and the five lowest excited singlet states of HOCl were described by anal. functions. The parameters contained in these functions were optimized through a global fit to ab initio data from Nanbu and Iwata, 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 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 addnl. coordinate is straightforward.
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