Three-Dimensional Ab Initio Quantum Dynamics of the Photodesorption of CO from Cr{sub 2}O{sub 3}(0001) : Stereodynamic Effects
Journal Article
·
· Physical Review Letters
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.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40230929
- Journal Information:
- Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 7 Vol. 87; ISSN 0031-9007
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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