Relativistic effects for NMR shielding constants in transition metal oxides using the zeroth-order regular approximation

Journal of Physical Chemistry A

Volumn 104, Issue 23, 2000, Pages 5600-5611

  Bouten, R ^a   Baerends, E J ^a   Van Lenthc, E ^a   Visscher, L ^a   Schreckenbach, G ^b   Ziegler, T ^c  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OXIDES; PROBABILITY DENSITY FUNCTION;

GAUGE INCLUDING ATOMIC ORBITAL; PAULI METHOD; RELATIVISTIC EFFECT; ZERO ORDER REGULAR APPROXIMATION;

MOLECULAR STRUCTURE;

EID: 0033701904     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp994480w     Document Type: Article

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