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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

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.

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Abstract

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, ...

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Item type:Article
Date:1999
Additional Information (public):CAN 131:107049 65-5 General Physical Chemistry 7790-92-3 (Hypochlorous acid) Role: PRP (Properties) (potential energy surfaces of six lowest singlet states of hypochlorous acid HOCl using extended anti-Morse function and DIM model)
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number:
ValueType
1999:433609Other
Keywords:Quantum chemistry (DIM, potential energy surfaces of six lowest singlet states of hypochlorous acid HOCl using extended anti-Morse function and DIM model); Excited singlet state; Ground state; Potential energy; Potential energy surface (potential energy surfaces of six lowest singlet states of hypochlorous acid HOCl using extended anti-Morse function and DIM model); potential energy surface ground singlet state hypochlorous acid DIM; excited singlet state hypochlorous acid potential surface DIM; PES ground singlet state hypochlorous acid DIM
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:5555
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