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All-trans- and t,T,t,C,t,T,t-deca-1,3,5,7,9-Pentaenes: Ab Initio Structures, Vibrational Analyses, and Some Regularities in the Series of Related Molecules

✍ Scribed by Yurii N. Panchenko; George R. De Maré; Ricardo Aroca; Charles W. Bock

Book ID
110273291
Publisher
Springer
Year
2000
Tongue
English
Weight
243 KB
Volume
11
Category
Article
ISSN
1040-0400

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The ab initio electronic structure calculations at the MP2 and the Becke Ž . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ž . energies of the XH and XH X s C, Si, Ge

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