2008
DOI: 10.1063/1.2989805
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Two complementary molecular energy decomposition schemes: The Mayer and Ziegler–Rauk methods in comparison

Abstract: In the present paper we discuss and compare two different energy decomposition schemes: Mayer's Hartree-Fock energy decomposition into diatomic and monoatomic contributions ͓Chem. Phys. Lett. 382, 265 ͑2003͔͒, and the Ziegler-Rauk dissociation energy decomposition ͓Inorg. Chem. 18, 1558 ͑1979͔͒. The Ziegler-Rauk scheme is based on a separation of a molecule into fragments, while Mayer's scheme can be used in the cases where a fragmentation of the system in clearly separable parts is not possible. In the Mayer … Show more

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Cited by 23 publications
(23 citation statements)
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“…Although in principle one cannot go wrong when choosing a particular decomposition scheme in EDA [45] the interaction energies of the same complex can significantly depend on the fragmentation channels [20,21,22,23,24,36,38,46,74] within the same EDA scheme. Table 1 summarizes the previous EDA studies of ferrocene using different models in the ETS scheme.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…Although in principle one cannot go wrong when choosing a particular decomposition scheme in EDA [45] the interaction energies of the same complex can significantly depend on the fragmentation channels [20,21,22,23,24,36,38,46,74] within the same EDA scheme. Table 1 summarizes the previous EDA studies of ferrocene using different models in the ETS scheme.…”
Section: Resultsmentioning
confidence: 99%
“…The decomposed energy terms of a molecule also depends on the theory employed [74]. Table 3 compares the EDA energies using different level of theory combining with the TZ2P+ basis set.…”
Section: Resultsmentioning
confidence: 99%
“…[54][55][56][57][58] The bonding energy (DE) between two fragments is defined as the sum of three terms: DE = DE Pauli + DE electrostatic + DE orbitalic . The first two terms are computed by considering the unperturbed fragments and account for the Pauli (steric) repulsion (DE Pauli ) and electrostatic interaction (DE electrostatic ), while the third term (DE orbitalic ) is the energy released when the densities are allowed to relax.…”
Section: Natural Orbitals For Chemical Valencementioning
confidence: 99%
“…The effect of insertion of an atom into a molecule creates a perturbation to the energy which has also been termed the deformation energy. 31 A deformation in the crystal lattice can also be induced by an adsorbate. 32 The deformation potential is usually defined 33 as the effective electric potential experienced by free electrons in a semiconductor or metal resulting from a local deformation in the crystal lattice.…”
Section: Derivation Of Polarizability In Molecule-metal Systemsmentioning
confidence: 99%