### Abstract

The core-electron density in a molecule is defined as a sum of perfectly transferable, spherically symmetrical atomic contributions ρ_{AC}(Z,N,r). Analytical functions can be fitted to ρ_{AC}(Z,N,r) with a charge-conserving algorithm. The relativistic core-electron densities of the elements 3 through 118, obtained from numerical multiconfigurational Dirac-Fock calculations, are accurately represented by linear combinations of 50 s-type Gaussian primitives arranged in even-tempered basis sets. These representations are well suited for the augmentation of valence-electron densities produced by semiempirical methods and approaches involving effective core potentials. Calculations of the electronic properties of atoms in the TiCl_{4} and CdH_{2} molecules that employ such augmentation are presented.

Original language | English (US) |
---|---|

Pages (from-to) | 3607-3612 |

Number of pages | 6 |

Journal | Journal of Chemical Physics |

Volume | 106 |

Issue number | 9 |

State | Published - Mar 1 1997 |

### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

## Fingerprint Dive into the research topics of 'Accurate analytical representations of the core-electron densities of the elements 3 through 118'. Together they form a unique fingerprint.

## Cite this

*Journal of Chemical Physics*,

*106*(9), 3607-3612.