Response to Geometric Distortions from Atom-Based Relativistic Projection on Electronic States

Journal Article · Wed Dec 26 00:00:00 EST 2007 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.2836055· OSTI ID:21049450

Matveev, Alexei V; Roesch, Notker ^[1]

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1. Department Chemie, Theoretische Chemie, Technische Universitaet Muenchen, 85748 Garching (Germany)

We suggest a quasi-relativistic model for molecular electronic structure calculations obtained by an atomic ansatz for the relativistic projection transformation. With such a choice, the projection transformation becomes both transferable and independent of the geometry. The formulation is flexible with regard to the choice of the projection transformation. We employ the free-particle Foldy-Wouthuysen and the Douglas-Kroll second-order variants for the projection coefficients. First results for the diatomic molecules AuH, AuCl, and Au{sub 2} and two structural isomers of Ir{sub 4} suggest the new approximate method as an efficient and accurate replacement for the conventional transformation.

• OSTI ID: 21049450
• Journal Information: AIP Conference Proceedings, Vol. 963, Issue 2; Conference: ICCMSE 2007: International conference on computational methods in science and engineering, Corfu (Greece), 25-30 Sep 2007; Other Information: DOI: 10.1063/1.2836055; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMS
DIRAC EQUATION
ELECTRONIC STRUCTURE
FOLDY-WOUTHUYSEN TRANSFORM
GEOMETRY
GOLD CHLORIDES
ISOMERS
MOLECULES
RELATIVISTIC RANGE
WAVE FUNCTIONS