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QCMP153. LINEAR and NONLINEAR: A Set of Programs to
Calculate the Classical Pressure Second Virial of Linear
and Nonlinear Molecules
by Sohail Murad, School of Chemical Engineering, Olin
Hall, Cornell University, Ithaca, New York 14853
The classical second virial of a linear molecule is well known. These programs evaluate this four-fold integral using a third-degree nonproduct formula deveoped by Stroud. The sample subroutine is for a site-site nitrogen potential suggested by Cheun and Fowles.All calculations are carried out in reduced units, and subroutine FUN must also be in reduced form. (The reducing parameters s and e should normally be the parameters for the most important part of the pair potentials.) Lines of Code: 420 FORTRAN 77 (Microsoft 5.1) |