Effect of electrical and mechanical anharmonicity on vibrational spectra of H-bonded complexes: phenol center dot center dot center dot B (B = acetonitrile, pyridine) systems

摘要

The model of the anharmonic dipole moment function of the H-bonded complex AH ... B is applied to C6H5OH(D) complexes with acetonitrile and pyridine. The frequencies and absolute intensities data for the overtones and the fundamental absorption bands in a wide spectral region (8000-50 cm-l) and derivatives of the dipole moment function are presented and compared with ab initio calculation results on the DFT B3LYP/6-31G** level. (C) 1998 Elsevier Science B.V. All rights reserved. [References: 14]