𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Generalized molecular orbital theory: Ground state and ionization potentials of water and dinitrogen

✍ Scribed by Michael B. Hall


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
444 KB
Volume
16
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Molecular applications of coupled-cluste
✍ Saroj K. Mukhopadhyay; Dhiman Sinha; M. Durga Prasad; Debashis Mukherjee πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 450 KB

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 molecular orbital calculations on p
✍ S.J. Chantrell; C.A. McAuliffe; R.W. Munn; A.C. Pratt; R.F. Weaver πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science βš– 306 KB

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-