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33. NMRIT: Nuclear Magnetic Resonance Iteration
Program
by J. D. Swalen, IBM Research Laboratory, San Jose, California 75193 and C. A. Reilly, Shell Development Company, Emeryville, California 94608 This program computes the Hamiltonian matrix from the input chemical shielding parameters and the spin-spin coupling constants and diagonalizes the matrix. The eigenvalues are then compared with the energy levels derived from the observed spectrum. Differences are then used to calculate new values for the parameters. The process can be repeated as many times as desired. Errors in the final calculated constants are determined. The transition frequencies and intensities are calculated and ordered with increasing frequency. FORTRAN II (IBM 7090) Lines of Code: 1000 Recommended Citation: J. D. Swalen and C. A. Reilly, QCPE 11, 33 (1964). |