NMR SPIN-SPIN COUPLING-CONSTANTS FROM DENSITY-FUNCTIONAL THEORY WITH SLATER-TYPE BASIS FUNCTIONS

Authors
DICKSON RM ZIEGLER T
Citation
Rm. Dickson et T. Ziegler, NMR SPIN-SPIN COUPLING-CONSTANTS FROM DENSITY-FUNCTIONAL THEORY WITH SLATER-TYPE BASIS FUNCTIONS, Journal of physical chemistry, 100(13), 1996, pp. 5286-5290
Citations number
35
Categorie Soggetti
Chemistry Physical
Journal title
Journal of physical chemistry → ACNP
ISSN journal
00223654
Volume
100
Issue
13
Year of publication
1996
Pages
5286 - 5290
Database
ISI
SICI code
0022-3654(1996)100:13<5286:NSCFDT>2.0.ZU;2-M
Abstract
A scheme for calculating nuclear magnetic resonance spin-spin coupling constants has been implemented in the Amsterdam density functional pr ogram system. The applicability of the frozen-core approximation is di scussed, and an orbital analysis shows that the core orbitals of one o f the nuclei can be significant. Results calculated with a modest Slat er-type (exponential) basis set are presented. It is shown that calcul ations of couplings to transition-metal nuclei are feasible.