Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods

Journal of Chemical Physics

Volumn 135, Issue 4, 2011, Pages

  Arcisauskaite, Vaida ^a   Melo, Juan I ^b,c   Hemmingsen, Lars ^a   Sauer, Stephan P A ^d  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^c Facultad de Ciencias Naturales e Instituto M Lillo   (Argentina)

^d UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC NUMBERS; BASIS SETS; COULOMB POTENTIAL; EXCHANGE-CORRELATIONS; EXPERIMENTAL DATA; FUNCTIONALS; GAUSSIANS; LINEAR RESPONSE; NMR SHIELDING; NUCLEAR MAGNETIC RESONANCE SHIELDING; POINT NUCLEI; RELATIVISTIC EFFECTS; SHIELDING CONSTANTS; SMALL COMPONENTS; SPIN DENSITIES; SPIN ORBITS; TWO-COMPONENT; ZEROTH-ORDER REGULAR APPROXIMATIONS;

ATOMS; BROMINE; CHEMICAL COMPOUNDS; CHEMICAL SHIFT; CHLORINE; ELECTRIC FIELDS; IODINE; MERCURY (METAL); RESONANCE;

MAGNETIC SHIELDING;

MERCURY; MERCURY DERIVATIVE;

ARTICLE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER ANALYSIS; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

COMPUTING METHODOLOGIES; MAGNETIC RESONANCE SPECTROSCOPY; MERCURY COMPOUNDS; MERCURY ISOTOPES; QUANTUM THEORY;

EID: 79961053715     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3608153     Document Type: Article

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