Spin-orbit effects calculated by a configuration interaction method using determinants of two-component molecular spinors: Test calculations on Rn and TlH

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We are developing a relativistic configuration interaction (RCI) method for polyatomic molecules using relativistic effective core potentials (REP). The present RCI method incorporates spin-orbit interactions from the HF step through the use of two-component molecular spinors confirming Kramers' degeneracy. Test calculations for the low-lying excited states of the Rn atom and the ground state of TIH demonstrate that the present RCI method has some advantages over the conventional RCI methods using the same REP but introducing spin-orbit terms only at the CI steps.
Publisher
ELSEVIER SCIENCE BV
Issue Date
1996-05
Language
English
Article Type
Article
Keywords

EFFECTIVE CORE POTENTIALS; RELATIVISTIC EFFECTIVE POTENTIALS; HARTREE-FOCK CALCULATIONS; ELECTRONIC-STRUCTURE; SCF CALCULATIONS; OPERATORS; TIH; CHEMISTRY; STATES; XE

Citation

CHEMICAL PHYSICS LETTERS, v.253, no.3-4, pp.216 - 222

ISSN
0009-2614
URI
http://hdl.handle.net/10203/78221
Appears in Collection
CH-Journal Papers(저널논문)
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