Vibrational spectra Hartree-Fock method

The vibrational modes of the ground-state phenol were examined by a number of spectroscopic techniques including UV-VIS - , IR for the vapour ", and the IR and Raman spectra in the solid and liquid phases - and microwave spectroscopy ", see also References 164-166. They are collected in Table 8, where both nomenclatures by Wilson and coworkers and VarsanJ i are used. Recently, the vibrational modes of phenol have become a benchmark for testing ab initio and density functional methods " . The Hartree-Fock calculations of the vibrational spectrum of phenol were first performed using the 6-31G(d,p) basis set. An MP2 study with the same basis set was later carried out. A combination" of three methods, viz. HF, MP2 and density functional BLYP, in conjunction with the 6-31G(d,p) basis was used to study the phenol spectrum and to make the complete and clear assignment of its vibrational modes (see Table 9). 

The solvent-induced stereochemical behaviour of a bile acid-based biphenyl phosphite has been studied experimentally using circular dichroism (CD) spectroscopy, and theoretically using DFT quantum mechanical methods. " The FTIR, Raman and surface-enhanced Raman scattering (SERS) spectra of phenyl phosphate disodium salt have been recorded and its vibrational wavenumbers, calculated using the Hartree-Fock/6-31G basis set, compared with experimental values. From SERS spectra study, the molecule is adsorbed on the silver surface with the benzene ring in a tilted orientation. The presence of the phenyl ring and the phosphate group vibrations in the SERS spectrum reveal the interactions between the phenyl... 

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