Rotational alignment in the photodesorption of CO from Cr2O3(0001): A systematic three-dimensional ab initio study

S. Thiel, M. Pykavy, T. Klüner*, H. J. Freund, R. Kosloff, V. Staemmler

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

A study of rotational alignment of the laser induced nonthermal desorption of carbon monooxide (CO) adsorbed on an epitaxially grown film of Cr2O3(0001) was reported. An exact time-dependent wave packet method in three dimensions was used to simulate the stereodynamic effects and velocity distributions of the desorbing species were resolved by stereodynamic effects. Ab initio potential energy surfaces (PES) were used as a basis for the quantum-mechanical treatment of the CO desorption.

Original languageEnglish
Pages (from-to)762-773
Number of pages12
JournalJournal of Chemical Physics
Volume116
Issue number2
DOIs
StatePublished - 8 Jan 2002

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