Abstract
A complete computer program has been developed for the non-empirical calculation of spin-orbit coupling constants in linear molecules. This program can be used to obtain all kinds of integrals about spin-orbit Hamiltonian. The method was used to calculate the spin-orbit coupling constants of NS(X 2π) and SiF(X 2π). Excellent agreement between experimental and calculated values was obtained provided that the core polarization was included.
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