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Locating conical intersections relevant to photochemical reactions

Dick, Bernhard and Haas, Yehuda and Zilberg, Shmuel (2008) Locating conical intersections relevant to photochemical reactions. Chemical Physics 347 (1-3), pp. 65-77.

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Abstract

A new computerized method for locating conical intersections of interest in photochem. is presented. The search is based on the Longuet-Higgins phase change theorem (Berry phase) which provides the subspace required for the initial search. The subspace is approximated as a plane contg. three stable structures lying on a Longuet-Higgins loop. The search is conducted for a min. of DE, the energy ...

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Item Type:Article
Date:2008
Additional information (public):CAN 149:139598 74-1 Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes 106-99-0 (Butadiene); 157-33-5 (Bicyclobutane); 822-35-5 (Cyclobutene); 12184-91-7 (Hydrogen(H3) Role: PEP (Physical, engineering or chemical process), PROC (Process) (locating conical intersections relevant to photochem. reactions)
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Light and Matter) > Prof. Dr. Bernhard Dick
Identification Number:
ValueType
2008:576568Other
Keywords:Algorithm; Curve crossing model; Electronic state; Electronic transition; Ground state; MCSCF; Photochemistry; Photolysis; Potential energy surface (locating conical intersections relevant to photochem. reactions); locating conical intersection photochem reaction
Subjects:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Partially
Owner: Prof. Dr. Bernhard Dick
Deposited On:19 Jan 2009 10:51
Last Modified:05 Aug 2009 13:50
Item ID:5512
Owner Only: item control page
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