TY - JOUR
T1 - High-level quantum chemical methods for the study of photochemical processes
AU - Lischka, Hans
AU - Aquino, Adélia J.A.
AU - Barbatti, Mario
AU - Solimannejad, Mohammad
PY - 2005
Y1 - 2005
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=21644464376&partnerID=8YFLogxK
U2 - 10.1007/11424758_104
DO - 10.1007/11424758_104
M3 - Conference article
AN - SCOPUS:21644464376
VL - 3480
SP - 1004
EP - 1011
JO - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
JF - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
SN - 0302-9743
IS - I
Y2 - 9 May 2005 through 12 May 2005
ER -