Recovering four-component solutions by the inverse transformation of the infinite-order two-component wave functions

Journal Article · Tue Apr 28 00:00:00 EDT 2009 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3119714· OSTI ID:21559699

Barysz, Maria ^[1]; Mentel, Lukasz ^[1]; Leszczynski, Jerzy ^[2]

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1. Department of Quantum Chemistry, Faculty of Chemistry, N. Copernicus University, Gagarina 7, PL-87 100 Torun (Poland)
2. Department of Chemistry, Interdisciplinary Nanotoxicity Center, Jackson State University, Jackson, Mississippi 39217 (United States)

The two-component Hamiltonian of the infinite-order two-component (IOTC) theory is obtained by a unitary block-diagonalizing transformation of the Dirac-Hamiltonian. Once the IOTC spin orbitals are calculated, they can be back transformed into four-component solutions. The transformed four component solutions are then used to evaluate different moments of the electron density distribution. This formally exact method may, however, suffer from certain approximations involved in its numerical implementation. As shown by the present study, with sufficiently large basis set of Gaussian functions, the Dirac values of these moments are fully recovered in spite of using the approximate identity resolution into eigenvectors of the p{sup 2} operator.

• OSTI ID: 21559699
• Journal Information: Journal of Chemical Physics, Vol. 130, Issue 16; Other Information: DOI: 10.1063/1.3119714; (c) 2009 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
DIRAC EQUATION
DISTRIBUTION
EIGENFUNCTIONS
EIGENVALUES
EIGENVECTORS
ELECTRON DENSITY
GAUSS FUNCTION
GAUSSIAN PROCESSES
HAMILTONIANS
IMPLEMENTATION
TRANSFORMATIONS
CALCULATION METHODS
DIFFERENTIAL EQUATIONS
EQUATIONS
FIELD EQUATIONS
FUNCTIONS
MATHEMATICAL OPERATORS
PARTIAL DIFFERENTIAL EQUATIONS
QUANTUM OPERATORS
WAVE EQUATIONS