Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist

Journal of Chemical Physics

Volumn 134, Issue 8, 2011, Pages

  Malkina, Olga L ^a   Komorovsk, Stanislav ^a   Visscher, Lucas ^b   Malkin, Vladimir G ^a  

^a INSTITUTE OF CHEMISTRY   (Slovakia)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

NMR SHIELDING; RARE-GAS DIMER; SPHERICAL ATOMS;

GAGES; INERT GASES; RESONANCE; SHIELDING;

NUCLEAR MAGNETIC RESONANCE;

EID: 79952081516     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3553559     Document Type: Article

References (9)

1. S. Komorovsk, M. Repisk, O. L. Malkina, and V. G. Malkin, J. Chem. Phys. 132, 154101 (2010). 10.1016/j.cplett.2010.01.077
2. 1H shift usually dominates.
3. The Hartree-Fock method and the uncontracted TZ basis (K. G. Dyall, Theor. Chem. Acc. 108, (2002) 335;
4. K. G. Dyall, Theor. Chem. Acc. 109, (2003) 284) were employed.
5. W. Kutzelnigg, U. Fleischer, and M. Schindler, in NMR Basis Principles and Progress (Springer, Berlin Heidelberg, 1990), Vol. 23, p. 165.
6. A. Dalgarno and A. L. Stewart, Proc R. Soc. London, Ser. A 238, 269 (1956); 10.1098/rspa.1956.0219
7. 238, 276 (1956).
8. Y the position relative to point Y.
9. Hartree-Fock calculations with IGLO-II basis (Ref.).