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Picture change and calculations of expectation values in approximate relativistic theories

✍ Scribed by Vladimir Kellö; Andrzej J. Sadlej

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
226 KB
Volume
68
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

The effect of the so-called picture change on expectation values of Ž . one-electron operators in approximate two one -component relativistic theories is discussed. This effect is expected to be particularly large for operators which assume large values in the vicinity of heavy nuclei. The numerical results illustrating the picture change effect on electric field gradients at nuclei have been obtained in the spin-free Pauli and Douglas᎐Kroll approximations. It has been found that the picture change effect lowers the electric field gradient at I in HI by about 1 a.u. Very large picture change Ž . effect y8 a.u. has been calculated for HAt. It is concluded that in accurate calculations of expectation values of operators involving high inverse powers of the electron᎐nucleus distance the picture change, which accompanies the transformation of the Dirac Ž . Ž . Dirac᎐Coulomb equation to approximate two one -component relativistic Hamiltonians, must be taken into account.

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