Energy decomposition scheme

Intermolecular Energy Decomposition Schemes Equivalence Between Terms... 

Figure 6-1. Notations for usual energy decomposition schemes...

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

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

Sokalski S, Roszak WA, Harlharan PC, Kaufman JJ (1983) Improved scf interaction energy decomposition scheme corrected for basis set superposition effect. Int J Quantum Chem 23 847-854... 

Variational-perturbational energy decomposition scheme was successfully employed in a number of diverse phenomena investigations including the influence of mutations within enzyme active site54, the contribution of particular active site residues to catalytic effects55 and the connection between inhibitory activity and the interaction energy56-58. The latter will be presented in what follows. 

Among the non-local criteria, the possible role of the long range electrostatic interactions was recognized quite early on. On the basis of a simple energy decomposition scheme, where the OH bond energy is considered as the sum... 

The extended geminal models have two main advantages. First, the conceptual structure which facilitates interpretation. This property is utilized in several studies on intermolecular interactions where energy decomposition schemes illuminate the character of the bonding. Second, the models are highly accurate. This feature is related to the FCI corrections on which the models are based. The reported calculations on few-electron systems illustrate this point. However, as demonstrated by the calculation on the neon dimer reported in this work, a high accuracy of a calculation on larger systems, require that at least triple pair corrections are included. 

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]. 

H-bonds intermolecular H-bonds Tr-electron delocalization topological parameters critical points QTAM (Quantum Theory Atoms in Molecules method) covalent hydrogen bonds interaction energy decomposition scheme. 

The strength of the M -R bond for a number of hydrocarbyl groups R (M = [Rh(H)(Tp)(MeCN)]) has been also analyzed with DFT-based energy decomposition scheme.159... 

A New Energy Decomposition Scheme for Molecular Interactions with the Hartree-Fock Approximation. 

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]. 

An energy decomposition scheme in terms of classical theory proposed by Grein and Deslongchamps (163) is discussed in Section II.I. 

Abstract An energy decomposition scheme is presented to elucidate the importance of the change of protein conformation substates to the reduction of activation barrier in an enzyme-catalyzed reaction. The analysis is illustrated by the reaction of orotidine 5 -monophosphate decarboxylase (ODCase), in which the catalyzed reaction is at least 10 faster than the spontaneous reaction. Analysis reveals that the enzyme conformation is more distorted in the reactant state than in the transition state. The energy released from conformational relaxation of the protein is the main source of the rate enhancement. The proposed mechanism is consistent with results from site-directed mutagenesis where mutations remote from the reaction center affect kcat but not Kyi. 

Mitoraj, M. P, Michalak, A., and Ziegler, T. A combined charge and energy decomposition scheme for bond analysis. / Chem. Theory Comput, 5, 962-975, doiiDoi 10.1021/Ct800503d (2009). 

Accurate energy-decomposition schemes Other force fields build on both atomic multipoles and polarizability to provide an accurate decomposition of intermolecular energies. The sum of interaction between fragments ab initio (sibfa) [83, 84] decomposes the... 

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