THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Yuh Kang Pan, Boston College, Chestnut Hill, Massachusetts 02167

This program is a FORTRAN translation of Whitman's program [in ALGOL, see J. Chem. Phys., 36, (1962)] with minor modifications. The observed spectral lines are assigned to transitions within the energy-level diagram in a manner consistent with equal-spacing and intensity-sum rules. From the assignment, experimental eigenvalues are calculated and introduced into equations derived from the spin Hamiltonian secular determinant in analytical form and in the diagonal experimentally observed form. These equations are implicit in the chemical shifts and spin coupling constants and in general must be solved by numerical methods, although in some cases explicit solutions are found. The details are described in D. Whitman, J. Chem. Phys., 36, 2085 (1962).

FORTRAN II (IBM 360/M40) Lines of Code: 285 Recommended Citation: Y. K. Pan, QCPE 11, 152 (1969).