Generalized molecular orbital theory: Ground state and ionization potentials of water and dinitrogen
β Scribed by Michael B. Hall
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 444 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
We report the lirst ab imtio molecular applications of our recenlly formulated linear respon.se theory in Ihe c~~uplcd-clus~~ rramework for calcula~ng mner and outer valence ionization potentials (IPs) The response model utilizes the coupled-cluslcr representation for Ihe ground smte q, and calculat
CNDO/2 calculations are reported for dilithium and disodium porphyrin. The total energy is calculated as a function of the metal-ring distance for symmetrical (D4h) structures. For dilithium porphyrin, the equilibrium metal-ring distance is 0.87 A and the metal-metal vibrational frequency is 123 cm-