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

doi:10.1063/1.1425383

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

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

27 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 language	English
Pages (from-to)	762-773
Number of pages	12
Journal	Journal of Chemical Physics
Volume	116
Issue number	2
DOIs	https://doi.org/10.1063/1.1425383
State	Published - 8 Jan 2002

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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.",

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AU - Kosloff, R.

AU - Staemmler, V.

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AB - 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.

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

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