𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The effect of unit cell polarity on CNDO/2 crystal calculations

✍ Scribed by D.P. Santry

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
207 KB
Volume
52
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The possibility of a bias towards non-polar hydrogen bonded crystal structures in the CND0/2 method is investigated through calculations on a variety of ice lattices. The results susest that the suscepted bias exists.

I _ Introduction

Theories of intermolecular potentials may be checked fairly reliably against experiment through the cal-

πŸ“œ SIMILAR VOLUMES

Ab initio calculations on the effect of
Ab initio calculations on the effect of polarization functions on disiloxane
✍ Stelian Grigoras; Thomas H. Lane πŸ“‚ Article πŸ“… 1987 πŸ› John Wiley and Sons 🌐 English βš– 818 KB

The effect of polarization functions for ab initio molecular orbital calculations at the 3-21G\* level has been studied for disiloxane. Calculated molecular geometry, dipole moment, and the linearization barrier variation were analyzed for different uncontracted polarization functions. It was conclu

Cξ—ΈH acidity comparative CNDO/2 and NDDO
Cξ—ΈH acidity comparative CNDO/2 and NDDO calculations on the reactivity of azabenzenes
✍ P. Birner; H.-J. KΓΆhler; C. Weiss πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 298 KB

It is shown that in contradiction to results obtained with the CND0/2 method the NDDO method is successful in accounting for the effect of nitrogen lone pairs on the stability of n-delocalized and a-localized carbanions derived from various azabenzenes.