AB-INITIO CALCULATIONS OF HYDROGEN-BONDED DIMERS OF URACIL AND 1-METHYLURACIL

Authors
PISKORZ P WOJCIK MJ
Citation
P. Piskorz et Mj. Wojcik, AB-INITIO CALCULATIONS OF HYDROGEN-BONDED DIMERS OF URACIL AND 1-METHYLURACIL, Journal of molecular structure. Theochem, 332(3), 1995, pp. 217-223
Citations number
16
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
332
Issue
3
Year of publication
1995
Pages
217 - 223
Database
ISI
SICI code
0166-1280(1995)332:3<217:ACOHDO>2.0.ZU;2-7
Abstract
Ab initio RHF SCF/3-21G calculations have been carried out to determin e the equilibrium geometries, vibrational frequencies and intensities of the intermolecular modes of uracil and 1-methyluracil dimers. The r esults are compared with the experimental low frequency infrared and R aman spectra of the crystals. The dimer approximation for hydrogen-bon ded crystals is discussed.