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Quantum Chemistry

Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems.

PubMed
Authors: Guseinov II, Görgün NS

Year

2011

Paper ID

12307

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

106

Citations

4

Abstract

The electric field induced within a molecule by its electrons determines a whole series of important physical properties of the molecule. In particular, the values of the gradient of this field at the nuclei determine the interaction of their quadrupole moments with the electrons. Using unsymmetrical one-range addition theorems introduced by one of the authors, the sets of series expansion relations for multicenter electric field gradient integrals over Slater-type orbitals in terms of multicenter charge density expansion coefficients and two-center basic integrals are presented. The convergence of the series is tested by calculating concrete cases for different values of quantum numbers, parameters and locations of orbitals.

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  • This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
  • It adds a 2011 reference point for readers tracking recent quantum research.
  • The electric field induced within a molecule by its electrons determines a whole series of important physical properties of the molecule.

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References & Citation Signals

[1] DOI https://doi.org/10.1007/s00894-010-0851-0 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/20872030/

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