𝔖 Bobbio Scriptorium
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MNDO/GIAO perturbation theory of magnetic shielding constants

✍ Scribed by Wu Wei-Xiong; You Xiao-Zeng; Dai An-Bang


Book ID
112058692
Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
124 KB
Volume
5
Category
Article
ISSN
0256-7660

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πŸ“œ SIMILAR VOLUMES


GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) calcul
✍ JΓΌrgen Gauss πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 619 KB

The gauge-including atomic orbital approach for the calculation of NMR chemical shifts has been implemented at third-and fourth-order many-body perturbation theory with the latter restricted to single, double, and quadruple excitations. Results obtained for HF, H,O, NH,, CH,, CO, NZ, HCN, and F, sug

Ab initio calculation of magnetic shield
✍ MatjaΕΎ Ε½aucer; Danilo Pumpernik; Milan Hladnik; Andrej AΕΎman πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 223 KB

The magnetic susccptibdlty of hydrogen f!uorldc -s c.llculdtcd with four dlffcrcnt basis sets ofg:nugc invariant atomic orbit& (GIAO'F). Tbc Rooth.ran equations arc colvcd for various vcllucs of the magnetic field strcn,gtb and the susccptlbdrty is dcduccd by .I numerical differcnti.ltIon of the cnc

GIAO studies of magnetic shielding in FH
✍ Robert Ditchfield πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 385 KB

Proton and fluorine magnetic shielding tensors are calculated for FHF-and HF using coupled Hartrec-Fock (CHF) the ory with gauge-invariant atomic orbitals (CIAO). The theoretical value of the hydrogen bond shift in FHF'-determined from slightly extended basis set studies is in good agreement with ex

Nitrogen NMR of some sulphur diimide ani
✍ Bernd Wrackmeyer; Silke Gerstmann; Max Herberhold; Graham A. Webb; Hiromichi Kur πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 348 KB

## Abstract Sulphur diimide anions of the type [NSN]^2βˆ’^ (1), [RNSN]^βˆ’^ (1), [R = ^__t__^Bu (3), SiMe~3~ (4), ^__t__^Bu~2~P (5)] were prepared with the counter ions [^__n__^Bu~4~N]^+^ or [(Me~2~N)~3~S]^+^ (for 1, 3, 4) and K^+^ (for 5) and studied in solution by ^14^N NMR, and for assignment purpos