𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comparative AB initio calculations on methylmetals

✍ Scribed by Noel J. Fitzpatrick

Publisher
Elsevier Science
Year
1974
Weight
136 KB
Volume
10
Category
Article
ISSN
0020-1650

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Comparative ab initio calculations on se
Comparative ab initio calculations on several salts
✍ D. Benrabah; R. Arnaud; J-Y. Sanchez πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 647 KB

Ab initio calculations performed on three anions, substituted by strong electron withdrawing groups CF,SO,, brought useful information on the anion geometries and stabilities as well as on the charge delocalization. Thus the carbanion exhibits a planar optimized geometry while, according to HOMO val

Ab Initio Calculations on Bismuth Cluste
Ab Initio Calculations on Bismuth Cluster Polycations
✍ Alexei N. Kuznetsov; Lars Kloo; Martin LindsjΓΆ; Jan Rosdahl; Hermann Stoll πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 171 KB πŸ‘ 1 views
Ab initio calculations on the benzyl rad
Ab initio calculations on the benzyl radical
✍ A. Hinchliffe πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 96 KB

An ab initio calculation of the ESR.proton coupling constants in the benzyl radical is reported. The results compare reasonably well with experLrnent aa~d are similar to those obtained from semi-empirical rr electron calculations.

Ab initio calculations on CICN and ONCI
Ab initio calculations on CICN and ONCI
✍ Γ…se StΓΈgΒ»rd πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 330 KB

Ab initio calculations are presented for the mo?ecules ClCN and ONCI with optimization of all geometric parameters. Calculated equilibrium geometries for CICN are in good agreement with microwave data; however, the calculated N-Cl distance in ONCL is about 0.1 A shorter than obtained by electron dif