CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

An anharmonic analysis of vibrational spectra of phenylphosphine and phenyldichlorphosphin

Read

An anharmonic analysis of vibrational spectra of phenylphosphine and phenyldichlorphosphin  // Caspian journal : management and high technologies. — 2009. — №4. — pp. 32-39.

An analysis of vibrational spectra of phenylphosphine and phenyldichlorphosphine conformers is carried out with the help of the method DFT/B3LYP on different basis in the anharmonic approximation. Influence of anharmonic resonances is considered.

Key words: polyacrylonitrile,molecular modeling,ab initio methods,DFT,vibrational spectra,IR-spectra.