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Dehydrophenylnitrenes: Quartet versus Doublet States

โœ Scribed by Bettinger, Holger F.; Sander, Wolfram


Book ID
127039531
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
234 KB
Volume
125
Category
Article
ISSN
0002-7863

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Ab initio calculations of the doublet an
โœ Isao Kusunoki ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 362 KB

Potential curves of six low-lying doublet states and four quartet states of the BH+ ion have been calculared using an MCSCF + Cl method \hrlth a triple-zeta plus polarization basis set-The resulrs for the doublet slares are compared with orher calcularions and experiments.The results for the quartet