On the bond order of C2and N2
β Scribed by Karl Jug; Bernd -M. Bussian
- Publisher
- Springer
- Year
- 1979
- Tongue
- English
- Weight
- 168 KB
- Volume
- 52
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract Six density function theory methods (B3LYP, B3P86, MPWB1K1, MPWPW91, PBEPBE, TPSS1KCIS3) were used to calculate bond dissociation enthalpies of nitro compounds, where the B3P86 method was found to give the most accurate predictions. Using the B3P86 method __meta__β and __para__βsubstitu
Dipole moments and polarisabilities are calculated by correlated methods for a series of linear molecules containing NN, CN and CC triple bonds. A compact polarised basis gives near-Hartree-Fock anisotropic polarisabilities with largest component along the molecular axis and roughly additive behavio