TY - JOUR
T1 - Theoretical investigation of laser induced desorption of small molecules from oxide surfaces
T2 - A first principles study
AU - Klüner, T.
AU - Freund, H. J.
AU - Staemmler, V.
AU - Kosloff, R.
PY - 1998
Y1 - 1998
N2 - State resolved laser induced desorption of NO molecules from a NiO(100) surface is studied theoretically. A full potential energy surface for the excited state was constructed by means of ab initio cluster calculations in addition to the potential energy surface for the ground state. Multidimensional wave packet calculations on these two surfaces allow a detailed simulation of experimental observables, such as velocity distributions and desorption probabilities, on a full ab initio basis.
AB - State resolved laser induced desorption of NO molecules from a NiO(100) surface is studied theoretically. A full potential energy surface for the excited state was constructed by means of ab initio cluster calculations in addition to the potential energy surface for the ground state. Multidimensional wave packet calculations on these two surfaces allow a detailed simulation of experimental observables, such as velocity distributions and desorption probabilities, on a full ab initio basis.
UR - http://www.scopus.com/inward/record.url?scp=0037872789&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.80.5208
DO - 10.1103/PhysRevLett.80.5208
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AN - SCOPUS:0037872789
SN - 0031-9007
VL - 80
SP - 5208
EP - 5211
JO - Physical Review Letters
JF - Physical Review Letters
IS - 23
ER -