Exchange energy decomposition

The mechanism of unimolecular decomposition can be described semi-quali-tatively by the simple theory of Kassel156 which is adequate for this brief review. Molecules exchange energy in bimolecular collisions, and if a molecule acquires... 

For a better understanding of the nature of the adsorption forces between TNB and the siloxane surface of clay minerals, the decomposition scheme of Sokalski et al. [199] was applied. The results of such energy decomposition are presented in Table 6. They are in complete agreement with qualitative conclusions presented above. One may see that two dominant attractive contributions govern the adsorption of TNB. As it is expected, one is an electrostatic contribution, and the other one is contribution, which includes components that originate from the electronic correlation. The electronic correlation related contributions include the dispersion component and a correlation correction to electrostatic, exchange, and delocalization terms of the interaction energy. 

Most recently, Glendening and Streitwicser have decomposed the interaction energy of the water dimer using natural bond orbitals. Their natural energy decomposition analysis (NEDA) combines the normal electrostatic and exchange energies into a single ES term,... 

In order to have an expression for the mixed-system exchange energy (192) in terms of the single-particle KS orbitals we need such an expression for the ensemble DM - the diagonal of pP. When the ensemble density operator is characterized by the following decomposition into its pure-state contributions... 

We shall use the two schemes outlined in Part I namely a diabatic surface decomposition (Part 1 Box 4) and a decomposition into coulomb Q and exchange energies T. In the... 

Keywords Halogen bonds Bader s atoms-in-molecules theory Energy decomposition Interacting quantum atoms scheme Electrostatic interactions Electronic quantum exchange... 

Cumpaiu.on the accuracy of first order electrostatic and exchange terms obtained within various SCF interaction energy decompositions with corresponding SAPT results for the benchmark test case He..He (R--5.6 au). All interaction energy values are given in nH and corresponding errors are calculated in respect to SAPT results (in parentheses). 

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