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Theoretical studies of the infrared and Raman spectra of cubane

✍ Scribed by Constantine P. Vlahacos; Hendrik F. Hameka; James O. Jensen

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 229 KB
Volume: 259
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00764-6

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✦ Synopsis

We present computations of the structure and of the vibrational frequencies of the cubane molecule at the Hartree-Fock and the MP2 levels of theory with the 6-311G * basis set. We also present empirical correction factors for all computational data. The agreement between the corrected theoretical and the experimental data is satisfactory.

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