𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Non-empirical spin-orbit calculation of the CH3I ground state

✍ Scribed by M. Tadjeddine; J.P. Flament; C. Teichteil

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
917 KB
Volume
118
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Semi-empirical theoretical study of the
Semi-empirical theoretical study of the ground state spin of a series of non-alternant non-KekulΓ© molecules
✍ T.P. Radhakrishnan πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 406 KB

The ground state spins of an interesting class of non-Kekuld molecules are predicted to be different from that obtained using simple Hilckel molecular orbital theory and Hund's rule. These predictions based on a general rule proposed recently are verified using semi-empirical AM 1 /CI calculations.

Non-empirical approximate calculations f
Non-empirical approximate calculations for the ground states of H2 and H3 including complete configuration interaction
✍ J.L. Koster; P.J.A. Ruttink πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 261 KB

Calculations are reported for the ground states of H2 and H3 in which the original atomic orbital basis is tranc formed to a symmetricaliy orthonormal atomic orbital basis. Complete configuration interaction is carried out and the results arc shown to be in good ageement with ab initio calculations.

Relativistic effective potential Cl calc
Relativistic effective potential Cl calculations including spinβ€”orbit coupling for the ground state of Bi2
✍ P.A. Christiansen πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 427 KB

The dissociation curve and spectroscopic properties for the 0: gound state of Biz have been computed from configuration interaction calculations including relativistic effects. The Dzand we values are in good areement with experiment. The spin-orbit coupling mixes in subsianrial 3~g character (about