VIBRATIONAL ASSIGNMENT AND POTENTIAL FUNCTION FOR TRANS-DIAZENE (DIIMIDE) - PREDICTIONS FOR CIS-DIAZENE

被引:46
作者
CRAIG, NC
LEVIN, IW
机构
[1] Laboratory of Chemical Physics, National Institute of Arthritis, Metabolism, and Digestive Diseases, National Institutes of Health, Bethesda
[2] Department of Chemistry, Oberlin College, Oberlin
关键词
D O I
10.1063/1.438084
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
A revised assignment of vibrational fundamentals is developed for trans-diazene (HN=NH) and its -d1 and -d2 modifications that is consistent with all of the published spectra. The fundamental frequencies (in cm-1) for trans-diazene are: (Ag) 3128, 1583, 1529; (Au) 1286; (Bu) 3120, 1322. A seven-parameter, general valence type potential function is fit to the 18 observed frequencies of the three isotopic species with an average frequency error of 6.6 cm -1. When transformed into internal coordinate space, the theoretical potential function calculated by Perić, Buenker, and Peyerimhoff compares favorably with the empirical function. From empirical potential functions of trans-methyldiazene, trans-diazene, and cis-methyldiazene, a potential function for cis-diazene is constructed and used to predict the vibrational frequencies of this elusive substance. © 1979 American Institute of Physics.
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页码:400 / 407
页数:8
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