Relativistic regular two-component Hamiltonians

Journal of Chemical Physics - Tập 99 Số 6 - Trang 4597-4610 - 1993
Erik van Lenthe1, Evert Jan Baerends1, J. G. Snijders1
1Afdeling Theoretische Chemie, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands

Tóm tắt

In this paper, potential-dependent transformations are used to transform the four-component Dirac Hamiltonian to effective two-component regular Hamiltonians. To zeroth order, the expansions give second order differential equations (just like the Schrödinger equation), which already contain the most important relativistic effects, including spin–orbit coupling. One of the zero order Hamiltonians is identical to the one obtained earlier by Chang, Pelissier, and Durand [Phys. Scr. 34, 394 (1986)]. Self-consistent all-electron and frozen-core calculations are performed as well as first order perturbation calculations for the case of the uranium atom using these Hamiltonians. They give very accurate results, especially for the one-electron energies and densities of the valence orbitals.

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Tài liệu tham khảo

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Journal of Chemical Physics

Tập 99 Số 6

4597-4610

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