𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Semi-empirical molecular orbital calculations: The neighbor atom potential term in the effective hamiltonian

✍ Scribed by Kenneth S. Wheelock; Hans B. Jonassen; L. C. Cusachs

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
571 KB
Volume
5
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Semi-empirical molecular orbital calcula
Semi-empirical molecular orbital calculations on the bonding in sulfur compounds I. elemental sulfur, S6 and S8
✍ D.J. Miller; L.C. Cusachs πŸ“‚ Article πŸ“… 1969 πŸ› Elsevier Science 🌐 English βš– 276 KB

The bonding in three elemental sulfur molecules has been investigated using semi-empirical molecular orbital calculations. It has been found that in the three molecules studied (Sg ring. Sg chain, Sg ring) d orbitals are unimportant in the ground state, but pIay a important role in excited states.

Effect of substituents on the formation
Effect of substituents on the formation of isomeric isoxazolo heterocycles: rationalization by semi-empirical PM3 molecular orbital calculations
✍ Walter M. F. Fabian; Klaus Schweiger; Robert Weis πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 150 KB

The different behavior of 4-amino-vs 4-hydroxypyridinones 7 and 8, respectively, towards hydroxylamine is rationalized with the aid of semi-empirical PM3 molecular orbital calculations including solvent effects. Four different mechanisms leading to either isoxazolo[4,3-c]pyridinones 9 or isoxazolo [