CNDO/2 Molecular orbital calculation of the Dewar structure of benzene
✍ Scribed by Zdzisław Latajka; Henryk Ratajczak; W.J. Orville-Thomas; Emil Ratajczak
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 213 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
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Dipole moments of furan, pyrrole, pyridine, pyrimidind and pyridazine have been calculated by the CNDO/II approximate SCF molecular orbital method, with experimental or assumed molecular geometry. The absolute vsiues are in good agreement with experimental data.
The electronic structure of the sydnone ring has been calculated from an w-HMO technique. Several new parameters for the calculation have been derived, in conjunction with previously used parameters. Charge densities derived have yielded accurate calculations of dipole moments. Energy levels have yi