𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio finite perturbation theory calculations of nuclear magnetic-shielding tensors of Li+ and Na+ complexes

✍ Scribed by R. Nirmala; S. Subramanian


Book ID
107734636
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
361 KB
Volume
166
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Ab initio calculation of magnetic shield
✍ Milan Hladnik; Danilo Pumpernik; MatjaΕΎ Ε½aucer; Andrej AΕΎman πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 206 KB

Fluorine and proton magnetic shieldings of HF are calculated with the use of an ab initio finite perturbation molecular orbital theory with four different basis sets of gauge invarkmt atomic orbit&.

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

Ab initio calculation of the equilibrium
✍ Th. Weller; W. Meiler; H. Pfeifer; H. Lischka; R. HΓΆller πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 412 KB

is slightly deeper than in Na+...CO. The minimum corresponding to CO...Lic is deeper than in Li+...CO. The 13C. "0 . 23Na and 'Li NMR shielding tensors were computed with the coupled Hartree-Fock method with large gussian basis sets.