Work

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation

Year: 2007

Type: article

Abstract: The authors report the implementation of a simple one-step method for obtaining an infinite-order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the IOTC Hamiltonian to calculations of excitation and ionization energies as well as electric and magnetic properties of the radon atom. The results are compared to corresponding calculations using identical basis sets and based on the four-component Dirac-Coulomb Hamiltonian as well as Douglas-Kroll-Hess and zeroth-order regular approximation Hamiltonians, all implemented in the DIRAC program package, thus allowing a comprehensive comparison of relativistic Hamiltonians within the finite basis approximation.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.2436882

Authors: Miroslav Iliaš, Trond Saue

Institutions: Centre National de la Recherche Scientifique, University of Žilina, Institut de Chimie de Strasbourg

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funder: Agentúra na Podporu Výskumu a Vývoja

Awards: Vlastnosti molekúl s komplikovanou elektrónovou štruktúrou: Sofistikované výpočty a predpovede spektroskopických a elektrických vlastností, G7761450427