Vibrational assignment and potential function for t r a n s‐diazene (diimide): Predictions for c i s‐diazene

Title:
Vibrational assignment and potential function for t r a n s‐diazene (diimide): Predictions for c i s‐diazene
Authors:
Craig, Norman C.; Levin, Ira W.
Abstract:
A revised assignment of vibrational fundamentals is developed for t r a n s‐diazene (HN=NH) and its −d 1 and −d 2 modifications that is consistent with all of the published spectra. The fundamental frequencies (in cm−1) for t r a n s‐diazene are: (A g ) 3128, 1583, 1529; (A u ) 1286; (B u ) 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 t r a n s‐methyldiazene, t r a n s‐diazene, and c i s‐methyldiazene, a potential function for c i s‐diazene is constructed and used to predict the vibrational frequencies of this elusive substance.
Citation:
Craig, Norman C. and Ira W. Levin. 1979. "Vibrational assignment and potential function for t r a n s‐diazene (diimide): Predictions for c i s‐diazene." Journal of Chemical Physics 71: 400-407.
DATE ISSUED:
1979
Department:
Chemistry
Type:
Article
PUBLISHED VERSION:
10.1063/1.438084
PERMANENT LINK:
http://hdl.handle.net/11282/334101

Full metadata record

DC FieldValue Language
dc.contributor.authorCraig, Norman C.en
dc.contributor.authorLevin, Ira W.en
dc.date.accessioned2014-11-10T14:13:53Z-
dc.date.available2014-11-10T14:13:53Z-
dc.date.issued1979en
dc.identifier.citationCraig, Norman C. and Ira W. Levin. 1979. "Vibrational assignment and potential function for t r a n s‐diazene (diimide): Predictions for c i s‐diazene." Journal of Chemical Physics 71: 400-407.en
dc.identifier.urihttp://hdl.handle.net/11282/334101-
dc.description.abstractA revised assignment of vibrational fundamentals is developed for t r a n s‐diazene (HN=NH) and its −d 1 and −d 2 modifications that is consistent with all of the published spectra. The fundamental frequencies (in cm−1) for t r a n s‐diazene are: (A g ) 3128, 1583, 1529; (A u ) 1286; (B u ) 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 t r a n s‐methyldiazene, t r a n s‐diazene, and c i s‐methyldiazene, a potential function for c i s‐diazene is constructed and used to predict the vibrational frequencies of this elusive substance.en
dc.language.isoen_USen
dc.identifier.doi10.1063/1.438084en
dc.subject.departmentChemistryen
dc.titleVibrational assignment and potential function for t r a n s‐diazene (diimide): Predictions for c i s‐diazeneen
dc.typeArticleen
dc.identifier.journalJournal of Chemical Physicsen
dc.identifier.volume71en
dc.identifier.startpage400en
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