ISSN:
1432-2234
Keywords:
Relativisticab initio calculations
;
Hartree-Fock-Dirac method
;
Breit interaction
;
Tetrahedral hydrides
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Results and details of molecular Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, and PbH4 obtained with the MOLFDIR© program package are presented and compared with other calculations and experimental results. The relativistic ground state energies (including the Breit interaction) of the atoms C, Si, Ge, Sn, and Pb, necessary for reference purposes, have been calculated using a small relativistic CI. One of our findings is that for the heavier systems perturbation theory over-estimates the relativistic bond length contraction. The Breit interaction has only a small effect on the bond lengths.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01134864
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