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Vibrational self-consistent field approach to anharmonic spectroscopy of molecules in solids: Application to iodine in argon matrix
 

Summary: Vibrational self-consistent field approach to anharmonic spectroscopy
of molecules in solids: Application to iodine in argon matrix
Z. Bihary
Department of Chemistry, University of California, Irvine, California 92697
R. B. Gerber
The Hebrew University, Jerusalem 91904, Israel, and Department of Chemistry, University of California,
Irvine, California 92697
V. A. Apkarian
Department of Chemistry, University of California, Irvine, California 92697
Received 7 February 2001; accepted 18 May 2001
An extension of the vibrational self-consistent field VSCF method is developed for quantitative
calculations of molecular vibrational spectroscopy in a crystalline solid environment. The approach
is applicable to fields such as matrix-isolation spectroscopy and spectroscopy of molecular crystals.
Advantages of the method are that extended solid vibrations and their coupling to intramolecular
modes are incorporated, and that the treatment includes anharmonic effects, both due to the intrinsic
property of individual modes and due to coupling between modes. Suitable boundary conditions are
adopted in treating the solid environment. In applications, e.g., molecules in rare-gas crystals,
hundreds of coupled molecular and matrix modes can be handled computationally. The method is
applied to the vibrational matrix-shift of iodine in an argon matrix, and the calculated overtone
frequencies are compared to experimental values obtained from both time-domain coherent Raman

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collections: Chemistry