TY - JOUR
T1 - Velocity distributions after laser-induced desorption of NO from NiO(100) - The role of the angular coordinate
AU - Thiel, Stephan
AU - Klüner, Thorsten
AU - Freund, Hans Joachim
AU - Kosloff, Ronnie
PY - 1998
Y1 - 1998
N2 - The experimental velocity distributions of NO desorbing from a NiO(100)-surface are simulated using a time-dependent wave packet method. Including the polar angle between the surface normal and the adsorbate molecular axis yields bimodal distributions in the correct velocity range and reasonable desorption probabilities if a resonance lifetime on the order of 25 fs is assumed. For two-dimensional simulations, an angular-independent charge-transfer-state was chosen as excited state in order to investigate the influence of the electronic ground-state on the final state distributions. We compare our results with wave packet calculations using a representative ab initio angular-dependent excited-state potential energy surface using a three-dimensional Hamiltonian.
AB - The experimental velocity distributions of NO desorbing from a NiO(100)-surface are simulated using a time-dependent wave packet method. Including the polar angle between the surface normal and the adsorbate molecular axis yields bimodal distributions in the correct velocity range and reasonable desorption probabilities if a resonance lifetime on the order of 25 fs is assumed. For two-dimensional simulations, an angular-independent charge-transfer-state was chosen as excited state in order to investigate the influence of the electronic ground-state on the final state distributions. We compare our results with wave packet calculations using a representative ab initio angular-dependent excited-state potential energy surface using a three-dimensional Hamiltonian.
UR - http://www.scopus.com/inward/record.url?scp=33646234486&partnerID=8YFLogxK
U2 - 10.1002/ijch.199800037
DO - 10.1002/ijch.199800037
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AN - SCOPUS:33646234486
SN - 0021-2148
VL - 38
SP - 321
EP - 327
JO - Israel Journal of Chemistry
JF - Israel Journal of Chemistry
IS - 4
ER -