Calculation of the out-of-plane bending coordinates of tetraatomic molecules by the G-matrix method
โ Scribed by A. Kapur; P.G. Mezey; R.P. Steer
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 285 KB
- Volume
- 78
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
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.
A method for the calculation of one-electron two-center integrals is described. Using an ellipsoidal coordinate system, both the overlap, kinetic energy, and nuclear attraction integrals are expressed in terms of the so-called sigma function w introduced by Baba-Ahmed et al. A. Baba-Ahmed and J. Gay