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CNDO/S parameters of C, O, and Si for solid state calculations

✍ Scribed by P. Deák

Book ID
104580970
Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
595 KB
Volume
23
Category
Article
ISSN
0020-7608

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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