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

Abstract

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.

Authors:
;  [1]
  1. Department Chemie, Theoretische Chemie, Technische Universitaet Muenchen, 85748 Garching (Germany)
Publication Date:
OSTI Identifier:
21049450
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 963; Journal 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); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; DIRAC EQUATION; ELECTRONIC STRUCTURE; FOLDY-WOUTHUYSEN TRANSFORM; GEOMETRY; GOLD CHLORIDES; ISOMERS; MOLECULES; RELATIVISTIC RANGE; WAVE FUNCTIONS

Citation Formats

Matveev, Alexei V, and Roesch, Notker. Response to Geometric Distortions from Atom-Based Relativistic Projection on Electronic States. United States: N. p., 2007. Web. doi:10.1063/1.2836055.
Matveev, Alexei V, & Roesch, Notker. Response to Geometric Distortions from Atom-Based Relativistic Projection on Electronic States. United States. https://doi.org/10.1063/1.2836055
Matveev, Alexei V, and Roesch, Notker. 2007. "Response to Geometric Distortions from Atom-Based Relativistic Projection on Electronic States". United States. https://doi.org/10.1063/1.2836055.
@article{osti_21049450,
title = {Response to Geometric Distortions from Atom-Based Relativistic Projection on Electronic States},
author = {Matveev, Alexei V and Roesch, Notker},
abstractNote = {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.},
doi = {10.1063/1.2836055},
url = {https://www.osti.gov/biblio/21049450}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 2,
volume = 963,
place = {United States},
year = {Wed Dec 26 00:00:00 EST 2007},
month = {Wed Dec 26 00:00:00 EST 2007}
}