CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Computer simulation of polyphenyl geometric structure and vibrational spectra

Read  Computer simulation of polyphenyl geometric structure and vibrational spectra  // Caspian journal : management and high technologies. — 2009. — №4. — pp. 46-53.

An analysis of vibrational spectra of naphthaline, 1,4-naphhtoquinone, naphthazarine, spinasarine is carried out with the help of the method DFT/B3LYP/6-31G(d)*. The existence of internal hydrogen bonding is estimated.

Key words: dimer,malonic acid,vibrational spectra,anharmanic resonaneces,intermolecular interaction.