The ab initio energies. nuclear 3~x2 electran repulsions and charge distributions have been calcuiated using moderately large basis sets as a function of the R-C = N angie (R = NH,, NFt or PF2). The optimum R-C E N angles were calculated to be 178.9". 176.60. and 17S' for NH,&N, NF2CN, and PF2CN, re
An AB initio molecular orbital study of the NF2 and N2F4 molecules, and ESR hyperfine coupling constants in NF2
β Scribed by A. Hinchliffe; J.C. Cobb
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 329 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
Ab irzitio molecular orbital structures and energies of B2F4, B2C14, N204, and C20:-have been calculated for both perpendicular D2d and planar D2h rotamers. The experimental trend toward greater preference for the D2d forms in going from B2F4 to BzCl4 is reproduced. N204 favors the planar conformati
Ab initio calculations of the orbital diamagnetic contrrbutions to nuclear spin-spin coupling constants in the first-and second-row hydrides have been performed. The gaussian basis set dependence of this property has been studied and the effects of electron correlation have been investigated\_ The i