TY - JOUR
T1 - Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene
AU - Barbatti, M.
AU - Granucci, G.
AU - Persico, M.
AU - Lischka, H.
N1 - Funding Information:
The authors thank Prof. W. Fuß and Prof. M. Olivucci for valuable discussions. The authors acknowledge support by the Austrian Science Fund within the framework of the Special Research Program F16 and Project P14817-N03 and by COST, Project No. D26-0006-02. Mario Barbatti thanks for the financial support from the Brazilian funding agency CNPq.
PY - 2005/1/1
Y1 - 2005/1/1
N2 - Semiempirical molecular dynamics with surface hopping was employed to investigate the lifetime of excited states of ethylene. Based on previous ab initio multireference configuration interaction results, a complete reparametrization of the AM1 semiempirical parameters was performed. Depending on the initial vertical excitation energy, lifetimes from 105 to 139 fs were found for the V-state decay. Comparison to the pump-probe experiments was performed in order to explain the large differences between the theoretically and experimentally obtained lifetimes. The results show that probe energies of at least 7.4 eV should be employed to ionize the system for geometries close to the conical intersections.
AB - Semiempirical molecular dynamics with surface hopping was employed to investigate the lifetime of excited states of ethylene. Based on previous ab initio multireference configuration interaction results, a complete reparametrization of the AM1 semiempirical parameters was performed. Depending on the initial vertical excitation energy, lifetimes from 105 to 139 fs were found for the V-state decay. Comparison to the pump-probe experiments was performed in order to explain the large differences between the theoretically and experimentally obtained lifetimes. The results show that probe energies of at least 7.4 eV should be employed to ionize the system for geometries close to the conical intersections.
UR - http://www.scopus.com/inward/record.url?scp=10644246953&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2004.11.069
DO - 10.1016/j.cplett.2004.11.069
M3 - Article
AN - SCOPUS:10644246953
VL - 401
SP - 276
EP - 281
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -