TY - JOUR
T1 - Multiple pathways in the photodynamics of a polar π-bond
T2 - A case study of silaethylene
AU - Zechmann, Gunther
AU - Barbatti, Mario
AU - Lischka, Hans
AU - Pittner, Jiří
AU - Bonačić-Koutecký, Vlasta
N1 - Funding Information:
This work was supported by the Austrian Science Fund within the framework of the Special Research Program F16 and by the German Science Foundation within the SFB 450. M.B. acknowledges financial support from the Brazilian funding agency CNPq and J.P. thank for the support by the Academy of Sciences of the Czech Republic (Project No. K4040110).
PY - 2006/2/6
Y1 - 2006/2/6
N2 - Surface-hopping dynamics carried out on-the-fly was performed by means of quantum chemical multireference configuration interaction methods in order to investigate the photodynamics of silaethylene (SiCH4). The evolution of the S0 and S1 states were investigated during the first 100 fs after photoexcitation. In contrast to expectations based on previous static calculations, two mechanisms were found, corresponding to two minimum energy paths, which show characteristically different lifetimes. The bipyramidalization vs. torsion and stretching modes were identified to be responsible for this behavior driving the molecule into one of the two pathways.
AB - Surface-hopping dynamics carried out on-the-fly was performed by means of quantum chemical multireference configuration interaction methods in order to investigate the photodynamics of silaethylene (SiCH4). The evolution of the S0 and S1 states were investigated during the first 100 fs after photoexcitation. In contrast to expectations based on previous static calculations, two mechanisms were found, corresponding to two minimum energy paths, which show characteristically different lifetimes. The bipyramidalization vs. torsion and stretching modes were identified to be responsible for this behavior driving the molecule into one of the two pathways.
UR - http://www.scopus.com/inward/record.url?scp=31044456827&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2005.11.015
DO - 10.1016/j.cplett.2005.11.015
M3 - Article
AN - SCOPUS:31044456827
VL - 418
SP - 377
EP - 382
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -