Decomposition of interaction energy

Cybulski SM, Scheiner S (1990) Comparison of Morokuma and perturbation theory approaches to decomposition of interaction energy. (NH4+). .. NH3. Chem. Phys Lett 166 57-64... 

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]. 

It is always of great interest to extend the understanding of the nature of interaction of RAHBs. For this purpose it is possible to apply the scheme of the decomposition of interaction energy. Such an approach was described in Chaps. 4 and 5 of this volume and may be applied for intermo-lecular interactions. The intermolecular RAHBs will be analyzed in the next sections. 

S. M. Cybulski and S. Scheiner, Chem. Phys. Lett., 166, 57 (1990). Comparison of Moro-kuma and Perturbation Theory Approaches to Decomposition of Interaction Energy. (NH l -NHj. 

Keywords Hydrogen bond X-H---71 interaction X-H---a interaction Crystal structure Ab initio calculations Quantum theory of Atoms in Molecules Decomposition of interaction energy Dispersive interactions jt-electrons Multicenter proton acceptors... 

Chapman RD (2007) Organic Difluoramine Derivatives. 125 123-151 Christie RA, Jordan KD (2005) n-Body Decomposition Approach to the Calculation of Interaction Energies of Water Clusters 116 27-41... 

Christie RA, Jordan KD (2005) -Body Decomposition Approach to the Calculation of Interaction Energies of Water Clusters 116 27-41 Clot E, Eisenstein O (2004) Agostic Interactions from a Computational Perspective One Name, Many Interpretations 113 1-36 Conley B, Atwood DA (2003) Fluoroaluminate Chemistry 104 181-193 Contreras RR, Su4rez T, Reyes M, Bellandi F, Cancines P, Moreno J, Shahgholi M, Di BUio AJ, Gray HB, Fontal B (2003) Electronic Structures and Reduction Potentials of Cu(II) Complexes of [N,N -Alkyl-bis(ethyl-2-amino-l-cyclopentenecarbothioate)] (Alkyl = Ethyl, Propyl, and Butyl) 106 71-79... 

Figure 8-3. Variational-perturbational scheme of interaction energy decomposition. The circles denote the consecutive levels of theory while the arrows designate the corresponding correction terms...

A quantitative analysis of relationship between the local structure and local energetics of PWCs is based on a special decomposition of stabilization energy within the framework of additive models of interaction. In this approximation, the stabilization energy of PWCs is equal to the sum of all pair interactions. We define the effective pair interaction in PWCs (effective energy of H-bond) as the following ... 

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... 

Depending on the quantum chemical method used and grouping the terms in Hamiltonian, other schemes for the decomposition of the energy of molecule have been suggested, especially for the description of intermo-lecular interactions (2015CSR3177). The terms arising from such decompositions are also appHcable as molecular descriptors in QSAR/QSPR. 

The decomposition of many energy-rich hydrocarbon radicals formed by interaction of hydrogen atoms with olefins has been studied [392]. 

Mark, A. E., van Gunsteren, W. F. Decomposition of the free energy of a system in terms of specific interactions. Implications for theoretical and experimental studies. J. Mol. Biol. 240 (1994) 167-176... 

Boresch S and M Karplus 1995. The Meaning of Component Analysis Decomposition of the Free Energy in Terms of Specific Interactions. Journal of Molecular Biology 254 801-807. 

If the energies of the Sx and Sy orbitals do not differ significantly (compared to the coulombic interactions between electron pairs), it is expected that the essence of the findings described above for homonuclear species will persist even for heteronuclear systems. A decomposition of the six CSFs listed above, using the heteronuclear molecular orbitals introduced earlier yields ... 

Collision-induced dissociation (or decomposition), abbreviated CID. An ion/neutral process wherein the (fast) projectile ion is dissociated as a result of interaction with a target neutral species. This is brought about by conversion during the collision of part of the translational energy of the ion to internal energy in the ion. The term collisional-activated dissociation (or decomposition), abbreviated CAD, is also used. 

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