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A Variation-Perturbation Method For Atomic And Molecular Interactions. I. Theory, Gordon A. Gallup, J. Gerratt
A Variation-Perturbation Method For Atomic And Molecular Interactions. I. Theory, Gordon A. Gallup, J. Gerratt
Gordon Gallup Publications
We have developed a variation-perturbation procedure for calculating intermolecular forces. It is based on the valence bond method of constructing wave functions and involves a number of interlocking techniques and approximations that are justified by the small size of the interaction potential relative to the total energy. In this article we give an outline of the theory of our technique. We have used this procedure to determine the potential between a Ne atom and a rigid HF molecule. The results of this calculation are given in the next article. The Journal of Chemical Physics is copyrighted by The American Institute …
A Variation-Perturbation Method For Atomic And Molecular Interactions. Ii. The Interaction Potential And Van Der Waals Molecule For Ne–Hf, Gordon A. Gallup, J. Gerratt
A Variation-Perturbation Method For Atomic And Molecular Interactions. Ii. The Interaction Potential And Van Der Waals Molecule For Ne–Hf, Gordon A. Gallup, J. Gerratt
Gordon Gallup Publications
A recently developed variation-perturbation theory for calculating intermolecular forces has been applied to the Ne–HF system for fixed H–F distances. The maximum well depth is 0.49 kJ/mol (41 cm-1) for a linear configuration with the H between the Ne and F and the Ne–H distance approximately 5.5 bohr. A secondary minimum of depth 0.24 kJ/mol (20 cm-1) was found for the other linear configuration at a Ne–F distance of about 7.0 bohr. A saddle point, about 0.20 kJ/mol (17 cm-1) deep, for the T-shaped configuration is present also at about 7.0 bohr. The potential …