The quantum-chemical calculation of NMR indirect spin-spin coupling constants

Progress in Nuclear Magnetic Resonance Spectroscopy

Volumn 53, Issue 4, 2008, Pages 249-268

  Helgaker, Trygve ^a   Jaszuński, Michał ^b   Pecul, Magdalena ^c  

^a UNIVERSITY OF OSLO   (Norway)

^b INSTITUTE OF ORGANIC CHEMISTRY   (Poland)

^c UNIVERSITY OF WARSAW   (Poland)

Author keywords

Ab initio calculations; Density functional theory; Electronic structure theory; Quantum chemistry; Spin spin coupling constants

Indexed keywords

ELECTRONIC STRUCTURE; ERROR ANALYSIS; NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY; SOFTWARE PACKAGES; STANDARDS; WAVE FUNCTIONS;

AB INITIO CALCULATIONS; DENSITY-FUNCTIONAL THEORY; ELECTRONIC DENSITIES; ELECTRONIC WAVE FUNCTIONS; ELECTRONIC-STRUCTURE THEORY; ERROR BARS; EXACT SOLUTIONS; EXPERIMENTAL MEASUREMENTS; HARTREE-FOCK MODEL; INDIRECT SPIN-SPIN COUPLING; MOLECULAR PROPERTIES; NUCLEAR SPINS; PROGRAM PACKAGES; QUALITATIVE AGREEMENT; QUANTUM-CHEMICAL CALCULATIONS; SMALL MOLECULES; SPIN-SPIN COUPLING CONSTANTS; WAVE-FUNCTION METHODS;

SPIN DYNAMICS;

EID: 84962348964     PISSN: 00796565     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pnmrs.2008.02.002     Document Type: Review

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