Morokuma energy decomposition

Table 4 Interaction energies of CWO hydrogen bonds (Morokuma energy decomposition analysis)...

Kitaura K, Morokuma K (1976) A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation. Int J Quantum Chem 10 325... 

Umeyama, H., Morokuma, K., 1977, The Origin of Hydrogen Bonding. An Energy Decomposition Study ... 

K. Kitaura and K. Morokuma, Int.. Quantum Chem., 10, 325 (1976). A New Energy Decomposition Scheme for Molecular Interactions Within the Hartree-Fock Approximation. 

Morokuma, K. Kitaura, K. Energy Decomposition Analysis of Molecular Interactions in Chemical Applications of Atomic and Molecular Electrostatic Potentials, Politzer, P Ed. Plenum New York, 1981, pp. 215-242. 

Umeyana H, Morokuma K (1977) The origin of hydrogen bonding An energy decomposition study. J Am Chem Soc 99 1316-1332... 

Table 1.6 Comparison between Morokuma-Kitaura and natural energy decomposition analysis (NEDA) " . All values in kcal/mol, calculated with 4-3IG basis set. 

To exploit this ability of the perturbative approach, some ab initio potential have been constructed by a separate fit of the various terms, as in the NEMO [75,107,108] potentials for water, partly based on Morokuma [25] decomposition of the supermolecular interaction energy, or the ASP-Wn potentials [45,109,110]. 

Decomposition of interaction energies is desired for qualitative chemical analyses of complicated multi-valent interactions in supramolecular aggregates but such a decomposition cannot be uniquely defined within fundamental physical theory. A popular semi-quantitative decomposition method with nice formal features to be mentioned in this context is Weinhold s natural bond orbital (NBO) approach to intermolecular interactions [232, 233]. Comparable is the recently proposed energy decomposition analysis by Mo, Gao and Peyerimhoff [234, 235] which is based on a block-localized wave function. Other energy decomposition schemes proposed are the energy decomposition analysis (EDA) by Kitaura and Morokuma [236] and a similar scheme by Ziegler and Rauk [237]. 

Morokuma K, Kitaura K. Energy decomposition analysis of molecular interactions. In Politzer P, Truhlar DG, eds. Chemical Applications of Atomic and Molecular Electrostatic Potentials. New York Plenum, 1981 215-242. 

In this chapter we summarize our systematic investigations of the namre of the chemical bond in transition metal (TM) molecules [17-37] and main group compounds [37-43] employing an energy decomposition analysis (EDA) which was originally developed by Morokuma [44] for ab initio methods and by Ziegler and Rank [45] for DFT methods. The EDA method has been further developed by Baerends and coworkers... 

Alternatively, the height of the crossing point can be calculated with any MO-based method, by determining the energy of the reactant wave function at zero iteration (see Appendix 23A), by constrained optimization of block-localized wavefunctions [44], or by an energy decomposition scheme of the Morokuma-analysis type [45]. Lastly, the height of the crossing point can be computed by means of molecular mechanical methods [46], or related empirical VB calculations [47,48]. 

Umeyama, H., and Morokuma, K. Origin of hydrogen-bonding energy decomposition study. J.Am. Chem. Soc., 99,1316-1332 (1977). 

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