Kiljunen, T. and Bargheer, M. and Gühr, M. and Schwentner, N. and Schmidt, B. (2004) Photodynamics and Ground State Librational States of ClF Molecule in solid Ar. Comparison of experiment and theory. Phys. Chem. Chem. Phys., 6 (11). pp. 29322939.

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Official URL: http://dx.doi.org/10.1039/b401437e
Abstract
Photodynamics calculations of a ClF molecule in solid Ar are compared to experimental results and a new interpretation is given for the observed femtosecondpumpprobe signal modulation. We analyze the roundtrip and depolarization times for the excited state wavepacket motion and discuss the incorporation of lattice cage motions that partially explain the time dependence of the measured signal. Librational eigenstates and energies are calculated by solving the rotational Schrödinger equation in the previously computed [T. Kiljunen, M. Bargheer, M. Gühr, and N. Schwentner, Phys. Chem. Chem. Phys. 6 (9), 21852197 (2004)] octahedral potentials that hinder free molecular rotation in the solids. The obtained level structure is compared to infraredspectroscopic results. We comment on the correspondence between temperature effects in the classical dynamics of the nuclei and the quantum mechanical probability distributions. We find the combinative treatment of different simulation temperatures congruous for interpreting the experimental results at cryogenic conditions.
Item Type:  Article 

Subjects:  Mathematical and Computer Sciences > Mathematics 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group 
ID Code:  68 
Deposited By:  Admin Administrator 
Deposited On:  03 Jan 2009 20:20 
Last Modified:  03 Mar 2017 14:39 
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