Transferability of Urey‐Bradley Force Constants. I. Calculation of Force Constants on a Digital Computer
作者： John Overend , J. R. Scherer
DOI: 10.1063/1.1730911
关键词:
摘要: An algorithm for the systematic calculation of Urey‐Bradley force constants has been programed a digital computer (the Datatron 204). The secular equation is set up and solved in internal coordinates, potential energy being transformed from space to internal‐coordinate by matrix Z. This same also used transform Jacobian λ with respect space, thereby allowing direct determination constants. A method described whereby Z Wilson's G may be geometrical parameters molecule.
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