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

被引：4

作者：

PISKORZ, P ^{[1
]}

WOJCIK, MJ ^{[1
]}

机构：

[1] JAGIELLONIAN UNIV, FAC CHEM, UL INGARDENA 3, PL-30060 KRAKOW, POLAND

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 332卷 / 03期

关键词：

D O I：

10.1016/0166-1280(94)03959-O

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio RHF SCF/3-21G calculations have been carried out to determine the equilibrium geometries, vibrational frequencies and intensities of the intermolecular modes of uracil and 1-methyluracil dimers. The results are compared with the experimental low frequency infrared and Raman spectra of the crystals. The dimer approximation for hydrogen-bonded crystals is discussed.

引用

页码：217 / 223

页数：7

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