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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Calorimetric analysis of thermal phase transitions in functionalized microgels. Kinetic prediction of functional group distributions in thermosensitive microgels
- Abstracts: A nitroxide derivative as a probe for conformational studies of short linear peptides in solution. Spectroscopic and molecular mechanics investigation
- Abstracts: Silicon nanotube array/gold electrode for direct electrochemistry of cytochrome c. Thermodynamics analysis of decomposition of thiourea and thiourea oxides
- Abstracts: Photoluminescence response of terbium-exchanged MFI-type materials to Si/Al ratio, texture and hydration state
- Abstracts: NMR studies of guest dynamics in clathrate hydrates: spherical tops SF6, SeF6 and CH4 in structure ll hydrate