SC& results of appror;imate ab initio calctilations oi the "correlai.ion~' contribution to the true parameters of the pi electron hamiltonian XC presented fok the ethylenk.moiccule. In particular. by using sum-of-the-pairs type generalized perturbation theory, it is shown that there is a large core
Ab initio calculations of the π Hamiltonian of trans-butadiene including electron correlations
✍ Scribed by Yoon S. Lee; Karl F. Freed
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 264 KB
- Volume
- 94
- Category
- Article
- ISSN
- 0009-2614
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