The Determination of a Mathematical Relationship Between the Binding Energy of a System and its Intermolecular Coordinates
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An ab initio molecular orbital calculation program named GAMESS (General Atomic and Molecular Electronic Structure System) was used to calculate the potential energies of varying geometrical configurations of a trifluoromethane-water complex. An appropriate basis representation was determined through the comparison of the generated data of several basis representations. The equilibrium geometry of the complex using the determined basis representation was found. Each of the intermolecular coordinates were individually varied while the remaining coordinates were left frozen in near-equilibria positions. A mathematical relationship between the variation of the potential energy of the complex with respect to the varying intermolecular coordinates was then found using Mystat, a statistical analysis program.