Charge-transfer and SCF Deformation

At first glance the induction energy is a very classical term, and conceptually a simple one. A multipole moment on A induces another multipole moment on B, and eventually they interact electrostatically. Different mechanisms behind induction interaction in a variety of molecular settings were elucidated and composed into an elegant theory [7]. 

From the preceding discussion it is clear that the induction energy may function as an approximation to the SCF-deformation, but not on its own. Therefore, one should carefully 

One reason for studying the RG-molecule complexes is that a RG atom serves as a structureless probe of the interaction proclivity of a molecule. In addition, such complexes are simpler than molecule-molecule interactions since they lack a strong long-range electrostatic factor, which may obscure other energy components. Not surprisingly, the RG-molecule systems provide convenient examples for studying weak intermolecular interactions for both the theory and the experiment. 

To describe the composition of the PES from well defined and physically sensible fundamental parts, we briefly describe our recent results for the Ar-C02 complex [43], The coordinates for this complex are shown in Fig. 4.A The geometry of C02 was kept rigid. The interaction energy perturbation components are also shown in Fig. 4, for R = 3.7 A. 

The dominant short-range part, the HL-exchange energy, has a strong angular dependence with a minimum at 90° and maxima at 0° and 180°. A wide niche in the HL- 

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