Periodic ab initio calculation of nuclear quadrupole parameters as an assignment tool in solid-state NMR spectroscopy: Applications to 23Na NMR spectra of crystalline materials

Solid State Nuclear Magnetic Resonance

Volumn 27, Issue 3, 2005, Pages 155-164

  Johnson, Clive ^a   Moore, Elaine A ^a   Mortimer, Michael ^a  

^a OPEN UNIVERSITY   (United Kingdom)

Author keywords

3 21G basis set; 6 21G basis set; CRYSTAL; Na2HPO 4; Na3OCl; Periodic ab initio calculation; Quadruple parameters; Sodium compounds

Indexed keywords

CRYSTALLOGRAPHY; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLARIZATION; PROBABILITY DENSITY FUNCTION; SODIUM COMPOUNDS;

3-21 BASIS SETS; PERIODIC AB INITIO CALCULATIONS; QUADRUPLE PARAMETERS;

CRYSTALLINE MATERIALS;

SODIUM; SODIUM DERIVATIVE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; CRYSTALLOGRAPHY; EVALUATION; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POWDER;

ALGORITHMS; COMPUTER SIMULATION; CRYSTALLIZATION; CRYSTALLOGRAPHY; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; POWDERS; SODIUM COMPOUNDS; SODIUM ISOTOPES;

EID: 12344255715     PISSN: 09262040     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssnmr.2004.08.005     Document Type: Article

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