✦ LIBER ✦

An ab initio study of the electronic structure of diimide

✍ Scribed by R. Ahlrichs; V. Staemmler

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 521 KB
Volume: 37
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80165-0

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio caIculatio~~ on the structure and geometry of the three isomers of NzH2 (Parzsdiimide, cifdiimide, and 1,ldihydrodiazine)

were performed both on HT: and CI level using px..sLn basis sets with polarization functiotx The nuns uld cis isomers have singlet ground states; the tram isomer is found to be lower in energ than the cir isomer by 6.9 kcaljmol (HF) and 5.8 kcal/mol (CI), respectively. The barrier for the trarls-cis isomerization is prcdiclcd to be 56 (HF) and 55 (CI) kczl/moL HzN=N has a triplet sound state with a non-planzr equilibrium fcometry and n rather Ions N-N bond of 1.34 A. Its lowest sin&t state, however, is planar with an N-N double bond of 1.22 A; it is found to lie about 3 kcal/mo! above the triplet and 26 kul/mol above the sinJet pound state of tranrdiimide.

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