Transferability of Urey-Bradley Force Constants. I. Calculation of Force Constants on a Digital Computer

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Abstract
An algorithm for the systematic calculation of Urey‐Bradley force constants has been programed for a digital computer (the Datatron 204). The secular equation is set up and solved in internal coordinates, the potential energy being transformed from Urey‐Bradley space to internal‐coordinate space by a matrix Z. This same matrix is also used to transform the Jacobian of λ with respect to the force constants from internal‐coordinate to Urey‐Bradley space, thereby allowing the direct determination of Urey‐Bradley force constants. A method is described whereby the Z matrix and Wilson's G matrix may be set up by the computer from the geometrical parameters of the molecule.