Long-range forces in molecular

W. F. van Gunsteren and H. J. C. Berendsen, in Molecular Dynamics and Protein Structure, J. Hermans, Ed., Polycrystal Book Service, Western Springs, IL, 1985, pp. 18-22. Treatment of Long Range Forces in Molecular Dynamics. 

Sharma R D and Brau C A 1969 Energy transfer in near-resonant molecular collisions due to long-range forces with application to transfer of vibrational energy from the mode of CO2 to N2 J. Chem. Phys. 50 924-30... 

M. E. Tuckerman and B. J. Berne. Molecular dynamics in systems with multiple time scales Systems with stiff and soft degrees of freedom and with short and long range forces. J. Comp. Chem., 95 8362-8364, 1992. 

In Chapter 2 the curve of Fig. 7 was introduced, to show the mutual potential energy arising from short-range forces in contrast to that arising from long-range electrostatic forces. To account for the existence of molecules and molecular ions in solution, we need the same curve with the scale of ordinates reduced so as to be comparable with those of Fig. 

The rate constants k and k+ in Table 5.1 are related through the CMC value and are thus not independent. In obtaining a molecular interpretation of the rate constants it seems most convenient to focus attention on the rate of the combination reaction, i.e., on k+. In the absence of long-range forces, the maximum diffusion-controlled rate of a bimolecular reaction is... 

In the field of intermolecular forces a book has been published by Kaplan241 which provides a coverage of the theory from long-range forces (including retardation effects) to short-range forces and nonadditivity. The determination of molecular potentials from experimental data is also considered in one chapter of this book. 

Computer simulation of molecular dynamics is concerned with solving numerically the simultaneous equations of motion for a few hundred atoms or molecules that interact via specified potentials. One thus obtains the coordinates and velocities of the ensemble as a function of time that describe the structure and correlations of the sample. If a model of the induced polarizabilities is adopted, the spectral lineshapes can be obtained, often with certain quantum corrections [425,426]. One primary concern is, of course, to account as accurately as possible for the pairwise interactions so that by carefully comparing the calculated with the measured band shapes, new information concerning the effects of irreducible contributions of inter-molecular potential and cluster polarizabilities can be identified eventually. Pioneering work has pointed out significant effects of irreducible long-range forces of the Axilrod-Teller triple-dipole type [10]. Very recently, on the basis of combined computer simulation and experimental CILS studies, claims have been made that irreducible three-body contributions are observable, for example, in dense krypton [221]. 

Electrostatic interactions are of undoubted importance in the molecular recognition of anions (210). One of their key features is their nondirectional nature, which makes them useful general long-range forces but also makes it difficult for electrostatic forces alone to effect selective complexation unless they are built into synthetically sophisticated structural hosts. This factor has led to the... 

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