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On the physical meaning of the ZORA Hamiltonian †.
- Source :
-
Molecular Physics . 7/20/2003, Vol. 101 Issue 14, p2295-2302. 8p. - Publication Year :
- 2003
-
Abstract
- By expanding the Foldy-Wouthuysen representation of the Dirac equation near the free- particle solution it is shown that the Hamiltonian of the zeroth-order regular approximation (ZORA) leads to an infinite summation of the leading relativistic corrections to the free- particle, non-relativistic energy. The analysis of the perturbation expansion of the ZORA Hamiltonian reveals that the ZORA Hamiltonian recovers all terms of the Breit-Pauli theory to second order. This result is general and applies not only to hydrogen-like atomic ions (as was demonstrated before) but also to a wide variety of physical problems. ZORA is analogous to the random phase approximation in many-body theory in the sense that both methods include an infinite-order summation of the asymptotically non-vanishing terms. This highlights the difference between ZORA and the Douglas-Kroll method, with the latter being analogous to finite-order many-body perturbation theory. On the basis of this analysis the performance of ZORA when calculating various molecular properties is discussed. [ABSTRACT FROM AUTHOR]
- Subjects :
- *IONS
*FORCE & energy
*PERTURBATION theory
Subjects
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 101
- Issue :
- 14
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 10512122
- Full Text :
- https://doi.org/10.1080/0026897031000137670