ABINITIO CALCULATIONS IN VIBRATIONAL SPECTROSCOPY

被引：7

作者：

DURIG, JR

WANG, AY

机构：

[1] Department of Chemistry and Biochemistry, University of South Carolina, Columbia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1993年 / 294卷

关键词：

D O I：

10.1016/0022-2860(93)80303-D

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：

With the availability of fast and relatively cheap computer workstations, it is now possible to carry out rapid ab initio calculations on molecules with twelve or more atoms with the 3-21G basis set. These data can be very valuable in vibrational assignments, conformational analyses, and structural determinations. Ab initio calculations also contribute significantly in the area of vibrational frequencies and harmonic force constants.

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页码：13 / 16

页数：4

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