Self-consistent fields intermolecular forces

Straight self-consistent field calculations have been carried out on the interaction of water with neon and argon.30 Here it is possible to obtain some of the attractive contribution to the intermolecular force since there will be an inductive second-order interaction caused by the large dipole of the water molecule. Such interactions appear at the SCF level and the authors find a minimum in the potential at an O -Ne distance of 3.63 A, with a binding energy of 0.71 kJ mol-1. There is a shallower minimum in the case of argon. Calculations at a similar level of sophistication have been carried out on the H2----He system,31 primarily, however, from the... 

In addition to the above effects, the intermolecular interaction may affect polymer dynamics through the thermodynamic force. This force makes chains align parallel with each other, and retards the chain rotational diffusion. This slowing down in the isotropic solution is referred to as the pretransition effect. The thermodynamic force also governs the unique rheological behavior of liquid-crystalline solutions as will be explained in Sect. 9. For rodlike polymer solutions, Doi [100] treated the thermodynamic force effects by adding a self-consistent mean field or a molecular field Vscf (a) to the external field potential h in Eq. (40b). Using the second virial approximation (cf. Sect. 2), he formulated Vscf(a), as follows [4] ... 

This procedure [170] consists of the calculation of intermolecular and intramolecular force fields using DFT calculations, the construction and minimization (in energy) of a simulation box containing the material of interest with parameters as obtained from the previous DFT calculations, the heating and equilibration process which includes recalculations of the force fields until a self-consistent force field with the required condition of pressure and temperature is obtained. 

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