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Author Thiel, S. ♦ Pykavy, M. ♦ Kluener, T. ♦ Freund, H. -J. ♦ Kosloff, R. ♦ Staemmler, V.
Sponsorship (US)
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Publisher The American Physical Society
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ ALIGNMENT ♦ DEGREES OF FREEDOM ♦ DESORPTION ♦ EXCITED STATES ♦ POTENTIAL ENERGY ♦ SUBSTRATES ♦ WAVE PACKETS
Abstract Having performed the first three-dimensional ab initio quantum dynamical study of photodesorption from solid surfaces, we gained mechanistic understanding of the rotational alignment observed in the CO/Cr{sub 2}O{sub 3} (0001) system. Our study is based on potential energy surfaces obtained by embedded cluster calculations for both the electronic ground and excited state of the adsorbate substrate complex. Stochastic wave packet calculations demonstrate the importance of the angular degrees of freedom for the microscopic picture of the desorption process in addition to the desorption coordinate.
ISSN 00319007
Educational Use Research
Learning Resource Type Article
Publisher Date 2001-08-13
Publisher Place United States
Journal Physical Review Letters
Volume Number 87
Issue Number 7


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