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Semiempirical theory of boron chemical shifts utilizing gauge-invariant atomic orbitals

✍ Scribed by Paul D Ellis; Yu-Chung Chou; Paul A Dobosh


Publisher
Elsevier Science
Year
1980
Weight
284 KB
Volume
39
Category
Article
ISSN
0022-2364

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📜 SIMILAR VOLUMES


Calculation of NMR chemical shifts at se
✍ Jürgen Gauss 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 518 KB

Formulas for calculating NMR chemical shifts at second-order many-body perturbation theory using the gauge-including atomic orbital method are presented and their implementation is discussed. The method is applied to study correlation effects on calculated ~70 chemical shifts,