Induction/dispersion interactions functional

For the evaluation of the averaged induction-dispersion interaction -Ce/ " , we here accept based on the Slater-Kirkwood formnla valne Ce=23.2 from the work [23], In order to create more reliable estimations of the anisotropy of Ce term, one can again resort to the RSOF method by Meyer et al. [6] and to the related calculations of the fragment dynamic polarizabilities [20, 30], The FFC basis of Eq.25 consists of 36 functions transforming upon time inversion as... 

The induction-dispersion contribution, in turn, can be interpreted as the energy of the (second-order) dispersion interaction of the monomer X with the monomer Y deformed by the electrostatic field of the monomer Z (note that we have six such contributions). In particular, when X=A, Y=B, and Z=C the corresponding induction-dispersion contribution in terms of response functions is given by,... 

Using Density Functional Theory Methods for Modeling Induction and Dispersion Interactions in Ligand-Protein Complexes... 

The forces of intermolecular interactions are the superposition of the dipole, induction, and disperse interaction forces. They can be expressed as a united function of interactions, such as the sum of two power functions Equation 1.7-39 (the Lennard-Johns potential), the potential pit, etc. 

Utkov H, LivengoodM, Cafiero M (2010) Using density functional theory methods for modeling induction and dispersion interactions in ligand-protein complexes. Ann Rep Comput Chem 6 96-112. doi 10.1016/S1574-1400(10)06007-X... 

Knowles P J and Meath W J 1986 Non-expanded dispersion and induction energies, and damping functions, for molecular interactions with application to HP.. . He Mol. Phys. 59 965... 

Apart from the question of linear scaling methods, we may employ the so-constructed orbitals for studying weakly interacting complexes. Of course, usual functionals do not include the important dispersion terms, but such an approach remains effective to study induction in large assemblies of molecules and, as we will see, for extracting monomer properties and interaction-induced changes of these. 

Principle of corresponding states. Intermolecular potentials, like the induced dipole surfaces, are functionals of the intermolecular interactions. The signatures of electron exchange, dispersion and multipole induction are clearly exhibited in both they have much in common. 

For multi-molecular assemblies one has to consider whether the total interaction energy can be written as the sum of pairwise interactions. The first-order electrostatic interaction is exactly pairwise additive, the dispersion only up to second order (in third order a generally small three-body Axilrod-Teller term appears [73]) while the induction is not at all pairwise it is non-linearly additive due to the interference of electric fields from different sources. Moreover, for polar systems the inducing fields are strong enough to change the molecular wave functions significantly. 

The differentiation between effects due to specific solute/solvent interactions and bulk dielectric solvent effects is not easy to visualize and is often a matter of debate [367]. The experimental data indicate that the solvent sensitivities of vx-o vibrations are complex functions of several factors, including contributions from bulk dielectric effects, non-specific dispersion and induction forces, specific HBD/HBA interactions, as well as steric effects [134]. Solvent effects on the vc o IR stretching absorption have been line-... 

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