Theoretical studies of the infrared and
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Constantine P. Vlahacos; Hendrik F. Hameka; James O. Jensen
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Article
📅
1996
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Elsevier Science
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English
⚖ 229 KB
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 a