High-level quantum chemical methods for the study of photochemical processes

Hans Lischka, Adélia J.A. Aquino, Mario Barbatti, Mohammad Solimannejad

Research output: Contribution to journalConference article

6 Scopus citations

Abstract

Multireference configuration interaction calculations have been performed on the excited state energy surfaces of the methyleneimmonium cation using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Excited-state structures and minima on the crossing seam have been determined. It was found that the topology of the methyleneimmonium surfaces is qualitatively different from that of the isoelectronic ethylene. In the former case a conical intersection between the S1 and ground states is found for the twisting motion around the CN bond, whereas a more complicated motion including pyramidalization and hydrogen-transfer is needed in case of ethylene.

Original languageEnglish
Pages (from-to)1004-1011
Number of pages8
JournalLecture Notes in Computer Science
Volume3480
Issue numberI
DOIs
StatePublished - 2005
EventInternational Conference on Computational Science and Its Applications - ICCSA 2005 - , Singapore
Duration: May 9 2005May 12 2005

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