THEORETICAL INVESTIGATION OF LASER-INDUCED DESORPTION OF SMALL MOLECULES FROM OXIDE SURFACES - A FIRST PRINCIPLES STUDY

Authors
KLUNER T FREUND HJ STAEMMLER V KOSLOFF R
Citation
T. Kluner et al., THEORETICAL INVESTIGATION OF LASER-INDUCED DESORPTION OF SMALL MOLECULES FROM OXIDE SURFACES - A FIRST PRINCIPLES STUDY, Physical review letters, 80(23), 1998, pp. 5208-5211
Citations number
19
Categorie Soggetti
Physics
Journal title
Physical review letters → ACNP
ISSN journal
00319007
Volume
80
Issue
23
Year of publication
1998
Pages
5208 - 5211
Database
ISI
SICI code
0031-9007(1998)80:23<5208:TIOLDO>2.0.ZU;2-H
Abstract
State resolved laser induced desorption of NO molecules from a NiO(100 ) surface is studied theoretically. A full potential energy surface fo r the excited state was constructed by means of ab initio cluster calc ulations in addition to the potential energy surface for the ground st ate. Multidimensional wave packet calculations on these two surfaces a llow a detailed simulation of experimental observables, such as veloci ty distributions and desorption probabilities, on a full ab initio bas is.