Theoretical studies of the infrared and Raman spectra of cubane

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 an...

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Bibliographic Details
Published in:Chemical physics letters 1996-09, Vol.259 (3), p.283-286
Main Authors: Vlahacos, Constantine P., Hameka, Hendrik F., Jensen, James O.
Format: Article
Language:English
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Summary: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.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(96)00764-6