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Use of the CNDO method with modified shell repulsion potential for calculation of interactions in solutions

✍ Scribed by A. V. Bandura; N. P. Novoselov; R. A. évaresto

Book ID
112362863
Publisher
Springer
Year
1977
Tongue
English
Weight
626 KB
Volume
12
Category
Article
ISSN
0040-5760

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📜 SIMILAR VOLUMES

a priori Calculations of molecular physi
a priori Calculations of molecular physical constants: II—an improvement in chemical shift calculations using a modified version of the CNDO/S method
✍ G. Pouzard; M. Rajzmann 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB

## Abstract A modification is introduced into the CNDO/S method which takes into account electronegativity differences between atoms in a molecule. Results of ^13^C chemical shift calculations are largely improved by such a procedure with respect to those obtained using conventional CNDO/S wave fun