The two structures of azulene with Clv and C, symmetry, their energy difference and their dipole moments have been investigated via ab initio quantum mechanics. Self-consistent-field (SCF) theory was used in conjunction with various basis sets up to TZP+f quality. The SCF method fails to predict the
The structures, dipole moments and relative energy of the conformers of cyclobutyl acetylene by microwave and ab initio methods
✍ Scribed by Rajiv J. Berry; Marlin D. Harmony; Marwan Dakkouri; Khamis Siam; Lothar Schäfer
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 912 KB
- Volume
- 189
- Category
- Article
- ISSN
- 0022-2860
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