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Calculation of 125 Te Chemical Shifts Using Gauge-Including Atomic Orbitals and Density Functional Theory

✍ Scribed by Ruiz-Morales, Yosadara; Schreckenbach, Georg; Ziegler, Tom


Book ID
119937966
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
209 KB
Volume
101
Category
Article
ISSN
1089-5639

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Calculation of NMR chemical shifts at se
✍ 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,