Comment on "analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions"

Article Abstract:

The exchange density defined in terms of the occupied RHF molecular orbitals are considered for questioning the energy decomposition scheme. Consistent sets of formulas are obtained for Mulliken population analysis, bond orders, and energy components in a straightforward manner and the energy decomposition is found to be unique.

Molecular orbitals

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Reply to "comment on 'analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions'"

Article Abstract:

The bond order index is proposed to demonstrate the reliability of the energy decomposition scheme. The expression of the atomic and diatomic energy should be compatible with a formula of bond order index for proper energy decomposition.

Nuclear energy

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Analysis on solvated molecules with a new energy partitioning scheme for intra-and intermolecular interactions

Article Abstract:

A new partitioning scheme for the total energy of molecules is showed. The results strongly show that the present method is a powerful tool to understand not only the bonding nature of molecules but also interaction between molecules.

Analysis, Molecular crystals, Chemical reactions

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