Publication record
Inclusion of spin-orbit effects based on all-electron
two-component spinors: Pilot calculations
on atomic and molecular properties
| Title | Inclusion of spin-orbit effects based on all-electron
two-component spinors: Pilot calculations
on atomic and molecular properties |
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| Authors | M. Ilia\vs, V. Kellö, L. Visscher and B. Schimmelpfennig |
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| Citation | J. Chem. Phys. 115(2001) 9667 |
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| Doi: | |
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| Year | 2001 |
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| Field | Spin Chemistry, Molecular Magnetism and Relativity |
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| Section | Relativistic quantum chemistry |
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| Sub-section | General relativistic quantum chemistry |
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| Keywords | SO-coupling, all-electron, two-component, SO-mean-field |
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| Abstract | An implementation of a two-component all-electron (jj / ømegaømega)
treatment of both scalar and spin-orbit relativistic effects
in the MOLFDIR program suite is presented.
Relativity is accounted for by Douglas-Kroll
transformed one-electron operators:
scalar (spin-free)
and so called mean-field spin-orbit terms.
The interelectronic interaction
is represented by the non-relativistic
Coulomb operator,
neglecting scalar and non-mean field
spin-orbit relativistic contributions.
High-level correlated calculations
of properties of several systems
(FO, ClO, Cl, O2+, Tl, and TlH)
where spin-orbit effects play a dominant role
are presented and compared with other data.
Agreement with Dirac-Coulomb(-Gaunt)
reference values is in general very good. |
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