TY - JOUR
T1 - Three-dimensional quantum time-dependent study of the photodissociation dynamics of Na ⋯ FH/D
AU - Katz, Gil
AU - Zeiri, Yehuda
AU - Kosloff, Ronnie
N1 - Funding Information:
We thank J. C. Polanyi, D. Neuhauser and D. G. Truhlar for their help and assistance. This research was supported by the Israel Canada fund. The Fritz Haber Research Center is supported by by the Minerva Gesellschaft für die Forschung, GmbH München, Germany.
PY - 2002/6/27
Y1 - 2002/6/27
N2 - A time-dependent three-dimensional nonadiabatic computation study of the photodissociation of the van der Waals Na⋯FH molecule was performed for total J = 0. A very low probability of photo-reaction to produce NaF + H was observed from most initial conditions. Enhancement of the NaF + H product was observed for the isotopically substituted Na⋯FD. The three-dimensional calculations are in qualitative agreement with the two-dimensional previous study. Calculated excited state lifetimes were in the range of ∼100 ps. Excitation of the bend and the van-der Waals stretch significantly shortened these lifetimes without increasing the reaction yield.
AB - A time-dependent three-dimensional nonadiabatic computation study of the photodissociation of the van der Waals Na⋯FH molecule was performed for total J = 0. A very low probability of photo-reaction to produce NaF + H was observed from most initial conditions. Enhancement of the NaF + H product was observed for the isotopically substituted Na⋯FD. The three-dimensional calculations are in qualitative agreement with the two-dimensional previous study. Calculated excited state lifetimes were in the range of ∼100 ps. Excitation of the bend and the van-der Waals stretch significantly shortened these lifetimes without increasing the reaction yield.
UR - http://www.scopus.com/inward/record.url?scp=0037182990&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(02)00741-8
DO - 10.1016/S0009-2614(02)00741-8
M3 - Article
AN - SCOPUS:0037182990
SN - 0009-2614
VL - 359
SP - 453
EP - 459
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -