CNDO based molecular orbital caIculations are reported for solid HF and compared with results from a recent structural determmntlon. It is Found that thcoretlcal structure is net in good agreement with that observed experimentally at 4 K.
A molecular orbital calculation for the hydrated electron
โ Scribed by M. Weissmann; N.V. Cohan
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 190 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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
## Abstract The molecular structure of ellagic acid has been optimized by using PM3 semiempirical MO method. Ellagic acid has been calculated to be planar with the molecular symmetry of __C__~2h~. The lactone carbonyl groups are not tilted from the molecular plane. CNDO/S MO method has been used to