Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants

Journal of Chemical Physics

Volumn 118, Issue 23, 2003, Pages 10407-10417

  Auer, Alexander ^a   Gauss, Jürgen ^a   Stanton, John F ^b  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; CONVERGENCE OF NUMERICAL METHODS; ELECTRON TRANSPORT PROPERTIES; MOLECULAR VIBRATIONS; NUCLEAR MAGNETIC RESONANCE; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

CARBON NUCLEAR MAGNETIC SHIELDING CONSTANTS; ELECTRON CORRELATION; EQUILIBRIUM GEOMETRIES; HARTREE-FOCK SELF CONSISTENT FIELD; SECOND ORDER MOLLER-PLESSET PERTURBATION THEORY; VIBRATIONAL EFFECTS;

MAGNETIC SHIELDING;

EID: 0037804155     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1574314     Document Type: Article

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