A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2
✍ Scribed by Oliver D. Häberlen; Notker Rösch
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 499 KB
- Volume
- 199
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The linear combination of Gaussian-type orbitals local density functional (LCGTG-LDF) approach to the electronic structure of molecules has been supplemented by a self-consistent scalar-relativistic method based on external field projectors. By means of a unitary Douglas-Km11 transformation, the method decouples the large and small components correct to second order in the nuclear potential and thus yields a numericrdly stable two-component ah-electron method. The computational effort beyond that of a nonrelativistic molecular LCGTG-LDF calculation remains moderate. The results obtained for the diatomic gold compounds Aul, AuH and AuCl are encouraging as spectroscopic constants are found to compare well with experimental data.