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Ab initio calculation of phosphorus NMR chemical shifts in the gauge including atomic orbital method

✍ Scribed by D.B. Chesnut; B.E. Rusiloski

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
522 KB
Volume
157
Category
Article
ISSN
0301-0104

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πŸ“œ SIMILAR VOLUMES

Calculation of NMR chemical shifts at se
Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals
✍ JΓΌrgen Gauss πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 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,