Evaluation of molecular spin-orbit integrals by a gaussian expansion method |
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Authors: | Hirotoshi Ito Yasumasa J. I'Haya |
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Affiliation: | Department of Materials Science , The University of Electro-Communications , Chofu-shi, Tokyo, 182, Japan |
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Abstract: | A method is presented for the evaluation of molecular multi-centre spin-orbit integrals of Coulomb, hybrid and exchange types using cartesian gaussian functions. It is shown that if gaussian bases are employed the spin-same-orbit integrals reduce to one-electron field integrals and the spin-other-orbit integrals to two-electron field integrals. The final formulae for these integrals are found to be convenient for computer programming. Some relationships among the nuclear attraction, the field and the field-gradient integrals as well as among the electronic repulsion, the two-electron field, and the zero-field splitting integrals are discussed in connection with the spin-orbit integrals. Some calculations are carried out for the radicals CH2 and NH. |
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