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Zero-field splitting calculations based on semiempirical MR-CI wave functions

✍ Scribed by Jürgen Mählmann; Martin Klessinger

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
494 KB
Volume
77
Category
Article
ISSN
0020-7608

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✦ Synopsis

A method for computing the spin-dipolar coupling tensor based on semiempirical MNDOC-CI wave functions is described. To simulate the neglect of differential diatomic overlap (NDDO) approximation, Löwdin-orthogonalized Gaussian-type orbitals (GTOs) were used to evaluate the two electron integrals over the spin-dependent Breit-Pauli Hamiltonian. Tests and applications of the method involve carbene, tetramethyleneethane, twisted ethylene, and ring-opened oxirane biradical. The results provide a definition of the T x , T y , and T z triplet wave functions, the set of principal magnetic molecular axes, and the spin-spin-only values of the zero-field splitting parameters D and E.

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