Dirac–Hartree–Fock Perturbation Calculation of Magnetic Shielding Using the External Field-Dependent Restricted Magnetic Balance Condition

A formulism for four-component Dirac–Hartree–Fock perturbation theory using the restricted magnetic balance (RMB) condition with gauge-including atomic orbitals (GIAOs) is derived at an ab initio level. In this formulation, the zeroth-order Dirac–Hartree–Fock equations are subject only to the usual...

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Bibliographic Details
Published inBulletin of the Chemical Society of Japan Vol. 83; no. 6; pp. 635 - 642
Main Authors Hamaya, Satoru, Fukui, Hiroyuki
Format Journal Article
LanguageEnglish
Published Tokyo The Chemical Society of Japan 15.06.2010
Chemical Society of Japan
Subjects
Halides
Halogens
Magnetic shielding
Mathematical analysis
Orbitals
Perturbation methods
Perturbation theory
Shielding
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ISSN0009-2673
1348-0634
1348-0634
DOI10.1246/bcsj.20100028

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Summary:A formulism for four-component Dirac–Hartree–Fock perturbation theory using the restricted magnetic balance (RMB) condition with gauge-including atomic orbitals (GIAOs) is derived at an ab initio level. In this formulation, the zeroth-order Dirac–Hartree–Fock equations are subject only to the usual restricted kinetic balance (RKB) condition, while the external field-dependent RMB condition is introduced in the calculation of the first-order magnetically perturbed orbitals. The magnetic shielding can be divided into a paramagnetic part and a diamagnetic part, as for nonrelativistic (NR) shielding. The present theory is applied to the calculation of hydrogen halide and molecular halogen shieldings.
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ISSN:0009-2673
1348-0634
1348-0634
DOI:10.1246/bcsj.20100028