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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 und 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), S. 2667-2674.

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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, ...

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Dokumentenart:Artikel
Datum:1999
Zusätzliche Informationen (Öffentlich):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)
Institutionen:Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identifikationsnummer:
WertTyp
1999:433609Andere
Stichwörter / 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-Dezimal-Klassifikation:500 Naturwissenschaften und Mathematik > 540 Chemie
Status:Veröffentlicht
Begutachtet:Ja, diese Version wurde begutachtet
An der Universität Regensburg entstanden:Ja
Eingebracht am:19 Jan 2009 13:05
Zuletzt geändert:24 Mai 2018 10:11
Dokumenten-ID:5555
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