ICCAS OpenIR
Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals
Cheng, Lan; Xiao, Yunlong; Liu, Wenjian1
2009-12-28
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume131Issue:24
AbstractIt is recognized only recently that the incorporation of the magnetic balance condition is absolutely essential for four-component relativistic theories of magnetic properties. Another important issue to be handled is the so-called gauge problem in calculations of, e.g., molecular magnetic shielding tensors with finite bases. It is shown here that the magnetic balance can be adapted to distributed gauge origins, leading to, e.g., magnetically balanced gauge-including atomic orbitals (MB-GIAOs) in which each magnetically balanced atomic orbital has its own local gauge origin placed on its center. Such a MB-GIAO scheme can be combined with any level of theory for electron correlation. The first implementation is done here at the coupled-perturbed Dirac-Kohn-Sham level. The calculated molecular magnetic shielding tensors are not only independent of the choice of gauge origin but also converge rapidly to the basis set limit. Close inspections reveal that (zeroth order) negative energy states are only important for the expansion of first order electronic core orbitals. Their contributions to the paramagnetism are therefore transferable from atoms to molecule and are essentially canceled out for chemical shifts. This allows for simplifications of the coupled-perturbed equations.
KeywordDirac Equation Electron Correlations Magnetic Shielding Molecular Electronic States Nuclear Magnetic Resonance Orbital Calculations Paramagnetism Relativistic Corrections
DOI10.1063/1.3283036
Indexed BySCI
Language英语
WOS IDWOS:000273217000018
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:50[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/67550
Collection中国科学院化学研究所
Corresponding AuthorLiu, Wenjian
Affiliation1.Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci,State Key Lab Rare Earth, Beijing 100871, Peoples R China
2.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Cheng, Lan,Xiao, Yunlong,Liu, Wenjian. Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals[J]. JOURNAL OF CHEMICAL PHYSICS,2009,131(24).
APA Cheng, Lan,Xiao, Yunlong,&Liu, Wenjian.(2009).Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals.JOURNAL OF CHEMICAL PHYSICS,131(24).
MLA Cheng, Lan,et al."Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals".JOURNAL OF CHEMICAL PHYSICS 131.24(2009).
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