Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
116 (2002), S. 2696-2704
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A method for the iterative algebraic generation of the numerically accurate two-component Hamiltonian for the use in relativistic quantum chemistry is presented. The separation of the electronic and positronic states of the Dirac Hamiltonian is accomplished by the algebraic solution for the Foldy–Wouthuysen transformation. This leads to the two-component formalism whose accuracy is primarily limited by the choice of basis functions. Its performance is tested in calculations of the most sensitive 1s1/2 energy for increasing values of the nuclear charge. These calculations show that the electronic part of the Dirac eigenspectrum can be obtained from the two-component theory to arbitrarily high accuracy. Moreover, if needed, the positronic states can be separately determined in a similar way. Thus the present method can be also used for the evaluation of quantum electrodynamic corrections in the finite basis set approximation. © 2002 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1436462
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