Multipolar electrostatic contribution

Multipolar Electrostatic contribution penetration corrected EMTP ... 

Table 6-5. Contributions to the multipolar electrostatic energy (kcal/mol) for various complexes at their equilibrium geometry...

Piquemal J-P, Gresh N, Giessner-Prettre C (2003) Improved formulas for the calculation of the electrostatic contribution to intermolecular interaction energy from multipolar expansion of the electronic distribution. J Phys Chem A 107 10353... 

The electrostatic contribution arises from the interaction of the mq)olarized charge distribution of the molecules. This interaction can be analyzed using a multipolar expansion of the charge distribution of the interacting subsystems which usually is cut off in the first term... 

J. P. Piquemal, N. Gresh, and C. Giessner-Prettre,/. Phys. Chem. A, 107(48), 10353-10359 (2003). Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution. 

Which denotes respectively the short-range penetration corrected electrostatic multipolar (EMTP ) energy, short-range repulsion (Erep ), polarization (Epoi), charge-transfer (Ed), and dispersion (EdiSp) contributions. In presence of an open-shell cation, a ligand field correction is introduced (Elf)-... 

Energy of Induced Multipole Interaction.—Interaction between a Multipolar System and External Fields. We calculated above the potential energy of electrostatic interaction between a multipole system and external fields, or thefirst-orderenergyduetothefirstpowerofthefield. Besides that energy, which took account only of the reoriratation of permanent multipoles, we have to take into consideration contributions due to the drcum-stance that an external electric field induces higher-order multipole moments given by the expressions (72) and (79). 

The atomic multipole expansion of the BI electrostatic potential is extremely useful, when the long-range, purely point-multipolar part of the potential yields an important contribution. This is the case in crystals, where the multipolar sums (up to the quadrupolar potential) are conditionally convergent lattice sums. Special techniques, like Ewald summation method [130, 131] and its generalizations [132] are needed to handle properly these infinite sums. Recently we applied the multipolar BI method, coupled with Ewald summation for the evaluation of electrostatic potentials and fields in zeolite cavities [133] and for the prediction of the IR frequency sequence of the different acidic sites in H-faujasite [134]. 

This is the basic equation for the electrostatic model. It shows that the electrostatic cfp are the sum of multipolar contributions. A similar expression was worked out by Malta (1979). 

Preliminary results presented in the Table 7 indicate that the changes of potential energy barrier inducing proton transfer upon HNOz..NH H20)z dehydration are dominated by the first order electrostatic term ( 71-78% of overall energy change ) and in particular by its multipolar contribution... 

The SIBFA model [25, 26] (sum of interactions between fragments ab initio computed) obtains the energy of a system as the contribution of electrostatic multipolar, short-range repulsion, polarization, charge transfer and dispersion. 

These methods use expansions of the electrostatic potential in terms of multipolar contributions. Under the conditions set at the beginning of Section 4, the full distributed multipole expansion (DM) with centers within the spherical... 

M. Faucher and D. Garcia, Electrostatic crystal-field contributions in rare-earth compounds with consistent multipolar effects. 1. Contribution to k-even parameters. Physical Review B, 26,5451-5468 (1982). 

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