The infrared spectra of matrix isolated uracil and thymine: An assignment based on new theoretical calculations

Andrzej Leś, Ludwik Adamowicz, Maciej J. Nowak, Leszek Lapinski

Research output: Contribution to journalArticle

115 Scopus citations

Abstract

The IR spectra of uracil and thymine predicted theoretically at the ab initio Hartree-Fock level with 6-31G basis set are reported and compared with Ar matrix experimental spectra. The IR spectra computed at the SCF/6-31G level reproduce the experimental spectra with an accuracy which allows a reliable vibrational assignment. A split valence basis set, augmented with polarization functions on all atoms, was found to be quite sufficient for a reliable prediction and assignment of the IR absorption bands in the spectra of medium-sized molecules.

Original languageEnglish (US)
Pages (from-to)1385-1395
Number of pages11
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Volume48
Issue number10
DOIs
StatePublished - Oct 1992

ASJC Scopus subject areas

  • Engineering(all)

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