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H-bridges gas phase clusters of methanol (dimers to hexamers): ab initio calculations of their structure and vibrational spectra

Sauer J., Bleiber A.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1524-1539

Hartree-Fock calculations using a polarized basis set are performed on methanol clusters of two to six molecules. Electron is included by second order Moller-Plesset perturbation theory for the trimer and structure of the hexamer only. Starting from trimers, among several optimized structure the cyclic ones are found most stable. Harmonic vibrational frequencies and infrared intensities are calculated and comparison is made with observed spectra in the CO and OH stretch region.