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Locating conical intersections relevant to photochemical reactions

Dick, Bernhard ; Haas, Yehuda ; Zilberg, Shmuel



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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