A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2
作者： Oliver D. Häberlen , Notker Rösch
DOI: 10.1016/0009-2614(92)87033-L
关键词: Diatomic molecule 、 Computational chemistry 、 Scalar (mathematics) 、 Gaussian 、 Linear combination 、 Relativistic quantum chemistry 、 Local-density approximation 、 Electronic structure 、 Quantum mechanics 、 Chemistry 、 Atomic orbital 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: Abstract The linear combination of Gaussian-type orbitals local density functional (LCGTO-LDF) approach to the electronic structure molecules has been supplemented by a self-consistent scalar-relativistic method based on external field projectors. By means unitary Douglas-Kroll transformation, decouples large and small components correct second order in nuclear potential thus yield numerically stable two-component all-electron method. computational effort beyond that nonrelativistic molecular LCGTO-LDF calculation remains moderate. results obtained for diatomic gold compounds Au 2 , AuH AuCl are encouraging as spectroscopic constants found compare well experimental data.
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