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Ab initio and density functional theory study of the diazene isomerization

✍ Scribed by Branko S. Jursic

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 384 KB
Volume: 261
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00887-1

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✦ Synopsis

The HF, MP2, QCISD(T), G1, G2, and G2MP2 ab initio and twenty-two density functional theory (DFT) methods were used to perform the computational studies of the syn-and cis-diazene transformation into trans-diazene. In all calculations the Gaussian type 6-311 + G(2d,2p) basis set was used. The DFT computed geometries and energies are compared with ab initio results and the validity of several DFI" methods for studying this and similar molecular systems are evaluated.

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