Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3216471
Keywords
nuclear magnetic resonance; nuclear screening; relativistic corrections; transfer function matrices
Funding
- NSFC [20573003, 20625311, 20773003]
- MOST of China [2006CB601103, 2006AA01A119]
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An exact two-component (X2C) relativistic theory for nuclear magnetic resonance parameters is obtained by first a single block-diagonalization of the matrix representation of the Dirac operator in a magnetic-field-dependent basis and then a magnetic perturbation expansion of the resultant two-component Hamiltonian and transformation matrices. Such a matrix formulation is not only simple but also general in the sense that the various ways of incorporating the field dependence can be treated in a unified manner. The X2C dia- and paramagnetic terms agree individually with the corresponding four-component ones up to machine accuracy for any basis.
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