ABINITIO STUDY ON THE STRUCTURE OF DINITROGEN TETROXIDE - IS THERE A D2D CONFORMER

被引：23

作者：

LIU, RF

ZHOU, XF

机构：

[1] Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 17期

关键词：

D O I：

10.1021/j100119a027

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 calculations at the MP2 level with the 6-31G* and 6-311G* basis sets satisfactorily reproduced the experimental structural and vibrational spectral features of the D2h conformer of dinitrogen tetroxide. Calculations at the same level, however, indicate the D2d conformation of this molecule is a transition state for the torsional motion around the N-N bond. Therefore, the previously observed matrix infrared spectral features should not be attributed to the D2d structure of dinitrogen tetroxide.

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页码：4413 / 4415

页数：3

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