Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
34 (1988), S. 167-171
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
In this work the problem of normal vibrations of a molecule isolated in the argon gas and nitrogen gas matrix is considered. Modification of a valence force field to this problem is described, allowing the use of Lennard-Jones-type pair potentials for molecular-matrix and matrix-matrix interactions. For the selection of molecular-matrix pair potential parameters, the procedures based on combination rules are employed. To obtain the vibrational frequencies a monosubstitutional site in the crystal of an argon gas or a nitrogen gas is chosen as the most probable trapping site for the hydrogen cyanide molecule in the matrix of them. A pseudolattice method is applied to cubic 12 argon or nitrogen crystal fragments in order to eliminate the edge effect; we can obtain good results.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340820
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