Energy partitioning scheme

Korchowiec J, Uchimaru T (2000) New energy partitioning scheme based on the self-consistent charge and configuration method for subsystems application to water dimer system. J Chem Phys 112(4) 1623—1633... 

A semiempirical predictor of homoaromaticity has been developed based on the interactions between atoms obtained from an energy partitioning scheme (Williams et al., 1988). This technique correlates the energy lowering two-centre interactions of two non-bonded atoms with homoaromaticity. A second part of the predictor is the demonstration of the necessity of including at least a minimal 2x2 configuration interaction (Cl) treatment. This semiempirical predictor has been verified by correctly interpreting the interactions in cycloheptatriene [5], 1,6-... 

STUDY OF INTERACTION ABILITIES USING AN ENERGY PARTITIONING SCHEME IN SOME WATER CLUSTERS... 

In contrast to the pair potential model where the interaction energy hypersurface is approximated by an additive procedure using a simple mathematical function, the basis of the model of Gresh et. al. is an energy partitioning scheme. 

The non-empirical studies of the nitrogen inversion process provide a general picture of the energetic origin of the inversion barrier. This picture, however, depends on the energy partitioning scheme used. The attractions Ex versus repulsions E scheme may provide an overall picture and a dichotomic A, R classification of the barriers it does generally not allow a detailed description in terms of molecular structural features. 

Further non-empirical studies are necessary in order to establish such correlations and to devise the energy partitioning scheme(s) which may allow a general description of inversion barriers, possessing also predictive power0). 

Rocggcn and Ahmadi [39] have studied the F- and H-bonded isomers of HF/ClF. The F-bonded isomer was found to have the largest binding energy. The energy partitioning scheme was utilized in order to obtain a simple phy-... 

In the energy partition scheme proposed by Gomak [209], the conformation resulting after 180° rotation around the C=C bond of the chelate form is assumed as zero point for the Fhb scale and the resonance stabilization energy is identified with the AE between this and the classic open conformation (open A in Sect. 3.2). For malonaldehyde, it amounts to 20.2 kJ/mol (MP4/6-31 lG(d,p)// MP2/6-31G(d,p) without ZPVE correction), i.e., about 5 kJ/mol higher than... 

Next they considered the stereodifferentiation process itself. An energy partitioning scheme was developed allowing them to divide the total binding enthalpy into molecular fragments constituting the CSP and/or the analyte. The idea to examine intermolecular energies attributable to parts of one molecule with another came from... 

Similar to the COOP method, this approach has been called crystal orbital Hamilton population (COHP) analysis [91]. Given a short-ranged orbital basis set, the sum of all pairwise interactions rapidly converges in real space, similar to the COOP formalism. In fact, such energy-partitioning schemes have a long... 

There is no unequivocal operative definition of these terms allowing numerical computations. Consequently, many energy partition schemes have been proposed. Most are based on ideas presented first in 1971 by Morokuma [54, 55], who decomposed the variational Hartree-Fock interaction energy into AEes, AEpol, AEex and AEqt (note that this list does not include A disp, which must be calculated separately). DFT-calculated interaction energies have also been partitioned (see a review [56] on various classes of donor/acceptor complexes of transition metals and main group elements). 

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