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2002 | 101 | 6 | 815-823
Article title

Two-Component Relativistic Hamiltonians and the Douglas-Kroll Approximation

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Languages of publication
EN
Abstracts
EN
The iterative solutions of the previously derived operator equation which defines an open-ended formalism for the reduction of the 4-component Dirac Hamiltonian to 2-component "electronic" operators of arbitrarily high accuracy, are discussed. It is shown that by departing from the approach based solely on the operator algebra one can define the initial iterative solution which leads to the 2-component Douglas-Kroll Hamiltonian. The present derivation reveals the origin of the success of methods based on the Douglas-Kroll Hamiltonian. It also shows that among relatively simple 2-component Hamiltonians, which are exact through the fourth power of the fine structure constant, the Douglas-Kroll operator is the most complete one. Also a computationally convenient and highly compact formula for matrix elements of the Douglas-Kroll Hamiltonian is obtained as a by-product of this investigation.
Keywords
EN
Publisher

Year
Volume
101
Issue
6
Pages
815-823
Physical description
Dates
published
2002-06
received
2001-11-15
(unknown)
2002-03-28
Contributors
author
  • Department of Quantum Chemistry, Institute of Chemistry, Nicolaus Copernicus University, 7, Gagarin St., 87-100 Toruń, Poland
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv101n605kz
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