Sb2S3 klasterio vibracinių normaliųjų modų anharmonizmo tyrimas

Abstract

The theoretical investigation of vibrational spectrum is based on a chain model of the cluster with two molecules Sb2S3 in a cell. For this, symmetric and normal coordinates along the z(c) axis have been formed. As a result, the dependence of total energy Et(z) upon normal coordinates has been defined for four IR and five Raman modes.The anharmonicity of these modes has been evaluated by calculating a ratio of quasiharmonic frequency ω and harmonic frequency ω0.