๐”– Bobbio Scriptorium
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Finite perturbation theory for nuclear spin coupling constants

โœ Scribed by J.A. Pople; J.W. McIver Jr.; N.S. Ostlund

Publisher
Elsevier Science
Year
1967
Tongue
English
Weight
214 KB
Volume
1
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Nuclear spin coupling constants are calculated using approximate SCF wavehmctions and a finite perturbation method. The results reproduce many of the experimental features and trends of coupIing constants for carbon and hydrogen.

We are developing a simple theoretical method

๐Ÿ“œ SIMILAR VOLUMES

Self-consistent perturbation theory calc
Self-consistent perturbation theory calculations of nuclear spin coupling constants in thiophenes
โœ V. Galasso ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 198 KB

The rmg proton-proton couplmg constants of thlophene and 14 monosubstltuted derrvatwes have been calculated usmg the perturbed SCF INDO method The results reproduce satlsfactorlly signs, magmtudes and some trends of the experunental values, but the mternal order of long-range constants In the 3-subs

Anisotropy of the indirect nuclear spin-
Anisotropy of the indirect nuclear spin-spin coupling constant. II. Treatment by the finite-perturbation method
โœ H. Nakatsuji; K. Hirao; H. Kato; T. Yonezawa ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 380 KB

The finite perturbation method is apptied to the calculation of the anisotropy of the indirect nuclear spin-spin coupling constants. For CXQF, all the elements of the tialculated coupling tensors become larger than those reported in Paper I of this series. However. for the C-H coupling anisotropy. t