Repository: Freie Universit├Ąt Berlin, Math Department

Vibrational Line Shifts of Hydrogen Halides in a Rare Gas Environment: HF/DF and HCl/DCl in Ar Matrices and Clusters

Schmidt, B. and Jungwirth, P. (1996) Vibrational Line Shifts of Hydrogen Halides in a Rare Gas Environment: HF/DF and HCl/DCl in Ar Matrices and Clusters. Chem. Phys. Lett., 259 (1-2). pp. 62-688.

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Official URL: http://dx.doi.org/10.1016/0009-2614(96)00718-X

Abstract

Vibrational frequency shifts of fundamental and higher excitations of HF/DF and HCl/DCl in a rare gas environment are calculated using vibrationally dependent atom-molecule potentials. For both octahedral and icosahedral geometry corresponding to a substitutional site in fcc matrices and in medium sized clusters the shift is monitored for an increasing number of up to ten solvation shells. Saturation is reached for the fifth octahedral and for the third icosahedral shell. Good agreement with matrix experiments is found for the shift of the fundamental frequency, while the potential used here does not extrapolate well for the higher excitations of HCl.

Item Type:Article
Subjects:Physical Sciences > Physics > Mathematical & Theoretical Physics > Computational Physics
Physical Sciences > Chemistry > Physical Chemistry
Physical Sciences > Physics > Chemical Physics
ID Code:863
Deposited By: Burkhard Schmidt
Deposited On:17 Mar 2010 08:46
Last Modified:03 Mar 2017 14:40

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