Theoretical study of spectroscopic properties of cubane
โ Scribed by V. Galasso
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 650 KB
- Volume
- 184
- Category
- Article
- ISSN
- 0301-0104
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๐ SIMILAR VOLUMES
The outer-valence ionization potentials, low-lying electronically excited states, and ' J ( c C ) nuclear spin-spin coupling constants of bicyclobutane, tricyclopentane, tricyclohexane, and octabisvalene have been investigated at the ab initio level by using the outer-valence Green function (OVGF),
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