Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism.
Based on the analytic derivatives formalism for the spin-free normalized elimination of the small component method, a new computational scheme for the calculation of the electric field gradient at the atomic nuclei was developed and presented. The new computational scheme was tested by the calculation of the electric field gradient at the mercury nucleus in a series of Hg-containing inorganic and organometallic compounds. The benchmark calculations demonstrate that the new formalism is capable of reproducing experimental and theoretical reference data with high accuracy. The method developed can be routinely applied to the calculation of large and very large molecules and holds considerable promise for the interpretation of the experimental data of biologically relevant compounds containing heavy elements.
Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstr. 4, D-53115 Bonn, Germany. mike.filatov@gmail.com
Michael
M
Filatov
Wenli
W
Zou
Dieter
D
Cremer