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Magnetic Dipole–Dipole Hyperfine Integrals for Slater‐Type Orbitals
Author(s) -
Ammerlaan C. A. J.,
Wolfrat J. C.
Publication year - 1978
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220890225
Subject(s) - slater type orbital , complete active space , wave function , hyperfine structure , physics , atomic orbital , molecular orbital theory , molecular orbital , dipole , linear combination of atomic orbitals , quantum number , atomic physics , slater integrals , slater determinant , quantum mechanics , electron , molecule
In molecular orbital calculations a linear combination of Slater‐type atomic orbitals is frequently used as a trial wavefunction. To determine hyperfine energies, certain matrix elements, involving the electron orbitals and the hyperfine interaction operator, are required. In the paper explicit expressions are reported, which are valid for Slater‐type orbitals with principal quantum number n = 3, and s‐ or p‐type angular dependence. The expressions allow for a fast computation of the integrals.