A QUANTUM-MECHANICAL SCALED FORCE-FIELD FOR TETRANITROMETHANE

被引：6

作者：

ARENAS, JF

OTERO, JC

SOTO, J

机构：

[1] Department of Physical Chemistry, University of Malaga

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1993年 / 298卷

关键词：

D O I：

10.1016/0022-2860(93)80220-P

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：

Infrared and Raman spectra of tetranitromethane have been recorded in the liquid and vapour phases as well as in solutions of several solvents. On the basis of theoretical predictions, the general assignment of the vibrational spectrum has been modified with respect to previous studies. The computed force field has been scaled to reproduce the experimental frequencies and the prediction capabilities of the method are discussed.

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页码：191 / 198

页数：8

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