Three-Dimensional Ab Initio Quantum Dynamics of the Photodesorption of CO from Cr{sub 2}O{sub 3}(0001) : Stereodynamic Effects

Journal Article · Mon Aug 13 00:00:00 EDT 2001 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.87.077601· OSTI ID:40230929

Thiel, S; Pykavy, M; Kluener, T; Freund, H -J; Kosloff, R; Staemmler, V

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, Vol. 87, Issue 7; Other Information: DOI: 10.1103/PhysRevLett.87.077601; Othernumber: PRLTAO000087000007077601000001; 011133PRL; PBD: 13 Aug 2001; ISSN 0031-9007
• Publisher: The American Physical Society
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALIGNMENT
DEGREES OF FREEDOM
DESORPTION
EXCITED STATES
POTENTIAL ENERGY
SUBSTRATES
WAVE PACKETS