There is a lack of reference vibrational spectra in the literature for many species that have been postulated to form on metal surfaces. In this paper we calculate high-quality reference spectra for a series of molecules of the form CHnOHm. Specifically, we looked at the neutral, charged, and excited charged forms of CH3OH, CH3O, CH3OH2, CH2O, CH2OH, CHO, and HCOH. These calculations were done using scaled MP2(full)/ 6-31g *, scaled B3LYP/6-31g*, scaled QCIST/6-31g*, and scaled MP2/6-311+G(2d,p) level. The result is a consistent set of reference spectra for a series of molecules of current interest.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry