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Spin-coupled calculations based on projected spin eigenfunctions

✍ Scribed by Britt Friis-Jensen; David L. Cooper; Sten Rettrup

Book ID
105887077
Publisher
Springer
Year
1998
Tongue
English
Weight
169 KB
Volume
99
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Spin-projected SCF INDO spin density cal
Spin-projected SCF INDO spin density calculations
✍ J. Tiňo; V. Klimo πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 311 KB

Spin densities have been calculated by the INDO method in the parametrizations of Pople and Kaufman both without and with the projection of the UHF function. This projection impairs the results in the Pople parametrization but it improves them provided the Kaufman parametrization is used.

Some calculations of solvent effects on
Some calculations of solvent effects on one bond NC spin–spin couplings
✍ S. N. Shargi; G. A. Webb πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 288 KB

## Abstract The solvaton model, incorporating INDO parameters and commonly encountered perturbation procedures, is employed to obtain the variation of ^1^__J__(N≑C) as a function of the dielectric of the medium (Ο΅) for some cyanides and isocyanides. In all cases considered ^1^__J__(N≑C) is predicte