𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the use of the CNDO/2 technique to test molecular geometries: the cases of (NPF2)3 and (NPCl2)3 molecules

✍ Scribed by Jean-Paul Faucher; Jean-François Labarre

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
131 KB
Volume
17
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Optimization of molecular geometries in
Optimization of molecular geometries in the PCILO and CNDO/2 formalism. The barrier to internal rotation in thioacetaldehyde
✍ Th. Weller; D. Klöpper; H.-J. Köhler 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 197 KB

The barrier to internnl rotatiorl in thioacetaldehyde was investigated within the PCILO and CNDO/Z framework using standard and optimized geometries. The optimized geometries give for the barrier of PCILO a value close1 to the experimenta: one (1.06 kcal mol-') whereas the CNDO/3 results yield a qua

On the electronic origins of barriers to
On the electronic origins of barriers to methyl rotation: CNDO/2 calculations on (CH3)2XHn (X = C, Si, N, P, O, S) molecules
✍ G. Robinet; C. Leibovici; J.-F. Labarre 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 605 KB

## CNDO calculations are performed for the homogeneous series of (CI13)2XH,I compounds (X = C, Si, N, P. 0, S) in order to dererminc the molecular equilibrium configuration. In agreement with available experimental data, for aI1 investigated molecules, the theoretical energy minimum is found for