𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Topological effect on mo energies: On the MO energies of topologically related benzoquinones

✍ Scribed by Ioan Motoc; Jeremiah N. Silverman; Oskar E. Polansky

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
454 KB
Volume
103
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

NonempirIcal HF SCF MO ~lculauons have been performed for the topologicilly related o-and p-benzoqumones. The SCF n-h10 eigenvalues obtamed using srandard geometnes are m mmplete agreement with the topologuleffedon-molecular*,rbitals (TEMO) theorem; the same ergenvalue spectra computed wrth optirruzed geometnes exhibit threr energy mterals where the sequences of n-MO ergenvalues m=rt their order. A detailed analysis of the perturbations on the TEMO pattern yla the perturbational-varia.tlonal Rayleigh-Rirz procedure has rewzaled the physical ongin of these mversons * This is Part VI in a senes in which ref.

[ 1 ] is Parit V.

πŸ“œ SIMILAR VOLUMES

On computation of the topological resona
On computation of the topological resonance energy
✍ B. Mohar; N. TrinajstiΔ‡ πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 536 KB

## Abstract The topological resonance energy (TRE) model was introduced independently by the Zagreb Group (in 1975) and by Aihara (in 1976). Several practical obstacles arise in the computation of TRE. Ways to surmount them are pointed out. Descriptions of algorithms, optimizations, and the efficie

Ab initio MO calculations on binding ene
Ab initio MO calculations on binding energies and stabilities of Na+ with ethylene diamine
✍ Shigeru Ikuta πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 260 KB

Binding energies and stabilities of Na + with bidentate ethylene diamine were studied using ab initio MO calculations with a 6-31G\* basis set. The computed results for bidentate ethylene diamine were compared with those for two (monodentate) CH3NH 2 molecules.

ChemInform Abstract: Benchmark Calculati
ChemInform Abstract: Benchmark Calculations on the Electron Detachment Energies of MO3- and M2O6- (M: Cr, Mo, W)
✍ Shenggang Li; David A. Dixon πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons βš– 15 KB πŸ‘ 2 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a β€œFull Text” option. The original article is trackable v