Calculated Vibrational Spectra for CHnOHm Species

Paul Blowers, Richard I. Masel

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)34-44
Number of pages11
JournalJournal of Physical Chemistry A
Volume104
Issue number1
DOIs
StatePublished - 2000
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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