Vibrational studies of hcn and dcn in matrix

Abstract

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 molecularmatrix and matrix-matrix interactions. For the selection of molecular-matriu pair potential parameters, the procedures based on combination mles 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.

A theoretical study on the LaF3 molecule embedded in argon matrix

“…Thus, present data clearly show the preeminent role of the few argon atoms directly bonded to the lanthanum in determining the most plausible trapping site in matrix both in terms of stability and kinetics. These aspects are not able to be seen in the classical approach which describes the host–guest model by replacing one or more atoms of the solid ccp argon matrix with the guest molecule 30, 31.…”