Transferable intermolecular potential functions

W. L. Jorgensen, Transferable intermolecular potential functions for water, alcohols, and... 

W.L. Jorgensen, Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers, application to liquid water, J. Am. Chem. Soc. 103 (1981) 335. 

W. L. Jorgensen,/. Am. Chem. Soc., 103, 335 (1981). Transferable Intermolecular Potential Functions for Water, Alcohols, and Ethers Application to Liquid Water. 

Water-water potential functions have been reported from different laboratories. The procedure leads either to analytic functions fitted to empirical data, e.g. SPC (single point charge) [19] and TIPS (transferable intermolecular potential functions)... 

Tanczos35 has extended the theory (for V-T and V-V transfer) to polyatomic molecules, and a detailed comparison with experiment was recently given by Stretton33. Considering each surface atom, energy transfer depends on how the intermolecular potential varies with the oscillation of the atom. In deriving the result for the diatomic molecule from the harmonic-oscillator wave functions, we substituted... 

We have studied termolecular collisions between a benzene moleeule and two Ar atoms as a function of pressure, temperature and intermolecular potential without presupposing a given mechanism but, instead, letting the calculations dictate the final results [31]. The results show that termolecular collisions form termolecular complexes and oeeur by three mechanisms a) the Chaperon meehanism, in which the first Ar in is the first Ar out of the termolecular complex, is the dominant one at high pressures. Two thirds of ah termolecular collisions go by this mechanism, b) The Energy Transfer mechanism, in which the first Ar in is the last Ar out of the termolecular complex. 

The above account has focused on intermolecular potentials that all had at least the repulsion-dispersion component based on the assumption that the potentials were of a simple functional form that could be transferred between atoms of the same type, and derived by empirical fitting. These potentials are in marked contrast to the accurate potentials for specific small polyatomics described elsewhere in this volume. 

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