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498. SCF-ORBITAL: Self-Consistent Perturbation
Calculation of the Orbital Nuclear-Spin Coupling
Constant
by Ian Brown, Sidney Sussex College, Cambridge University, Cambridge, England SCF-ORBITAL is a programme for the calculation of the orbital nuclear-spin coupling contribution to the total nuclear-spin coupling constant for molecules containing atoms up to and including fluorine (except hydrogen).1 Self-consistent perturbation theory is employed within the framework of the intermediate neglect of differential overlap approximation (INDO) with original CNDO/2 parameters.2 Reduced coupling term, KAoBrb (cm3), and nuclear spin coupling term, JAoBrb (Hz), are calculated. _________ References: 1. A. C. Blizzard and D. P. Santry, J. Chem. Soc. Chem. Comm., 87 (1970). 2. J. A. Pople, D. L. Beveridge and P. A. Dobosh, J. Chem. Phys., 47, 2026 (1967). _________ FORTRAN 77 (VAX) Lines of Code: 1941 |