Density functional analysis of 13C and 1H chemical shifts and bonding in mercurimethanes and organomercury hydrides: The role of scalar relativistic, spin-orbit, and substituent effects

Journal of Chemical Physics

Volumn 108, Issue 9, 1998, Pages 3648-3659

  Kaupp, Martin ^a,b   Malkina, Olga L ^c  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF STUTTGART   (Germany)

^c INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001055554     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475759     Document Type: Article

References (114)

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91. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. 88, 899 (1988). While Kohn-Sham (KS) calculations do not provide a wave function for the real system but for a reference system without electron-electron interactions, experience shows that population analyses of KS orbitals are nevertheless meaningful and helpful (see, e.g., E. J. Baerends and O. V. Gritsenko, J. Phys. Chem. A 101, 5383 (1997)).
92. GAUSSIAN 92/DFT, Revision G. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. I. Fox, D. J. DeFrees, J. Baker, J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburg, PA, 1992.
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