Energy decomposition analysis

Intermolecular Energy decomposition analyses (EDA) are very useful approaches to calibrate force fields. Indeed, an evaluation of the different physical components of the interaction energy, especially of the many-body induction, is a key issue for the development of polarisable models. 

In the sections that follow, we discuss several examples of the energy decomposition analyses we have presented thus far. 

G. Alagona, c. Ohio, R. Cammi and J. Tomasi, A Reappraisal of the hydrogen bonding interaction obtained by combining energy decomposition analyses and counterpoise corrections, in J. Maruani (ed.), Moleculaes in Physics, Chemistry, Biology, Vol. II, Kluwer, Dordrecht, 1988, p. 507. 

In order to assess which of the two contributions to the covalent bond is stronger a series of energy decomposition analyses have been carried out. The results are shown in Table 13.9. 

As a first project we analyzed the metal-diyl interactions in the complexes Fe(CO)4-ECp (E = B -Tl) which have the strong donor group Cp as substituent [18]. The results of the energy decomposition analyses are given in Table 13.19. Only the axial isomers are... 

The results of the energy decomposition analyses for the Schrock-type carbyne complexes are given in Table 13.28. The absolute values of the interaction energies are... 

To compare previously discussed low-valent transition metal compounds with high-valent transition metal compounds, the former results can be compared with the energy decomposition analyses of the complexes Cl4TM-C2H t (TM = Cr, Mo, W). The EDA results are given in Table 13.32. 

Chen, W, and Gordon, M. S. (1996). Energy decomposition analyses for many-body interaction and applications to water complexes, / Phys. Chem. 100, pp. 14316-14328, doi 10.102 l/jp960694r. 

The heterobimetallic complexes 11-13 as weU as related systems (the as-yet-unknown Ti/Zr/Hf-Rh/lr analogs) have been the subject of two recent theoretictil studies by Frenking et al., who applied energy decomposition analyses to the mettil-mettil bonding [17]. Their conclusions concerning the polarity issue are entirely consistent with the study discussed above. 

W. Chen and M. S. Gordon, J. Phys. Chem., 100, 14316 (1996). Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes. 

Abstract We review two essential features of the intermolecular interaction energies (AE) computed in the context of quantum chemistry (QC) non-isotropy and non-additivity. Energy-decomposition analyses show the extent to which each comes into play in the separate AE contributions, namely electrostatic, short-range repulsion, polarization, charge-transfer and dispersion. Such contributions have their counterparts in anisotropic, polarizable molecular mechanics (APMM), and each of these should display the same features as in QC. We review examples to evaluate the performances of APMM in this respect. They bear on the complexes of one or several ligands with metal cations, and on multiply H-bonded complexes. We also comment on the involvement of polarization, a key contributor to non-additivity, in the issues of multipole transferability and conjugation. In the last... 

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