ABINITIO INVESTIGATION OF VIBRATIONS IN FREE AND HYDROGEN-BONDED FORMAMIDE

被引：0
|
作者：
OSTERGARD, N [1 ]
CHRISTIANSEN, PL [1 ]
NIELSEN, OF [1 ]
机构：
[1] UNIV COPENHAGEN, HC ORSTED INST, DEPT CHEM PHYS, DK-2100 COPENHAGEN, DENMARK
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1991年 / 81卷 / 3-4期
关键词：
D O I：
暂无
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 structures and normal modes of the formamide molecule and a hydrogen-bonded dimer are calculated at Hartree-Fock and Moller-Plesset levels with basis sets STO-3G through 6-31 + + G**. Quantum levels on anharmonic potentials for the two NH, out of plane degrees of freedom are determined. The modes tau (NH2) (torsion) and omega (NH2) (wag) are assigned in IR and Raman Spectra. The structure of liquid formamide and the assignment of the 100 cm-1 band to hydrogen-bond strain are discussed.
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页码：423 / 446
页数：24
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