Three-dimensional ab initio quantum dynamics of the photodesorption of CO from Cr2O3(0001): Stereodynamic effects

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

Three-dimensional ab initio quantum dynamics of the photodesorption of CO from Cr₂O₃(0001): Stereodynamic effects

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

^*Corresponding author for this work

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

34 Scopus citations

Abstract

Three-dimensional quantum dynamical study of photodesorption from surfaces based on ab initio potential energy surfaces was carried out for both the electronic ground and the excited state. With a resolution lifetime of the excited CO molecule of 10 fs, a reasonable agreement with experimental data for rotation alignment, desorption probability, and also for velocity distributions was obtained.

Original language	English
Article number	077601
Pages (from-to)	077601/1-077601/4
Journal	Physical Review Letters
Volume	87
Issue number	7
State	Published - 13 Aug 2001
Externally published	Yes

Cite this

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title = "Three-dimensional ab initio quantum dynamics of the photodesorption of CO from Cr2O3(0001): Stereodynamic effects",

abstract = "Three-dimensional quantum dynamical study of photodesorption from surfaces based on ab initio potential energy surfaces was carried out for both the electronic ground and the excited state. With a resolution lifetime of the excited CO molecule of 10 fs, a reasonable agreement with experimental data for rotation alignment, desorption probability, and also for velocity distributions was obtained.",

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year = "2001",

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AU - Freund, H. J.

AU - Kosloff, R.

AU - Staemmler, V.

PY - 2001/8/13

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AB - Three-dimensional quantum dynamical study of photodesorption from surfaces based on ab initio potential energy surfaces was carried out for both the electronic ground and the excited state. With a resolution lifetime of the excited CO molecule of 10 fs, a reasonable agreement with experimental data for rotation alignment, desorption probability, and also for velocity distributions was obtained.

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Three-dimensional ab initio quantum dynamics of the photodesorption of CO from Cr₂O₃(0001): Stereodynamic effects

Abstract

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