The calculation of ground and excited state molecular polarizabilities: A simple perturbation treatment
✍ Scribed by Francis T. Marchese; H. H. Jaffé
- Publisher
- Springer
- Year
- 1977
- Tongue
- English
- Weight
- 281 KB
- Volume
- 45
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
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The generalized Heitler-London theory has been implemented for a calculation of the ground state (X 'Cl ) potential of the Hz molecule at distances of R = 1.4 and 8.0 au. With the exact exchange energy and newly calculated accurate overlap integrals, convergence is achieved to better than 1% by expa
Semi-empirical CNDO/2 MO calculations are reported for the ground states of porphyrin, 2,4-divinylporphyrin (DVP), and alpha, beta, gamma, delta-tetraphenylporphyrin (TPP). Results for TPP refer to the conformation with all phenyl groups perpendicular to the porphyrin ring, calculated to be 108 kJ m