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PPP and CNDO calculations for protonated molecules

✍ Scribed by Margaret L. Bailey; J. P. M. Bailey

Publisher
Springer
Year
1970
Tongue
English
Weight
331 KB
Volume
16
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

The protonation of organic molecules: el
The protonation of organic molecules: electrostatic versus SCF CNDO calculations for three-membered ring molecules
✍ Carlo Petrongolo; Jacopo Tomasi πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 448 KB

## Rcccivcd 2 Jcnnxry 1973 A compnrison between ab initio and CNDO/Z methods is made both in the elecuostatic and in the SCF approsimation, in order to obtain ;L description of the protonation process of orpnic cycles. From the elcctrostztic CNDO results it is possible to get a sufticicntly reliab

CNDO calculations of diamagnetic shieldi
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✍ Andrzej J. Sadlej πŸ“‚ Article πŸ“… 1970 πŸ› John Wiley and Sons 🌐 English βš– 372 KB

## Abstract An approximate procedure for the calculation of diamagnetic shielding in molecules is presented. The method proposed is based on the β€˜complete neglect of differential overlap’ (CNDO) molecular wave functions and is formulated according to the zero differential overlap (ZDO) approximatio