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
MNDO/GIAO perturbation theory of magnetic shielding constants
β 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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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
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
## Abstract Sulphur diimide anions of the type [NSN]^2β^ (1), [RNSN]^β^ (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