Cedillo, Andrés ; Chattaraj, Pratim K. ; Parr, Robert G. (2000) Atoms-in-molecules partitioning of a molecular density International Journal of Quantum Chemistry, 77 (1). pp. 403-407. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1...
Related URL: http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:1<403::AID-QUA40>3.0.CO;2-9
Abstract
An atoms-in-a-molecule partitioning procedure, based on the minimization of the molecular grand potential, is presented. The fragments in the molecule are obtained from a set of integral operators that project the total density into its components, with the sum of the fragment densities equal to the molecular density. The hard and soft acids and bases (HSAB) principle is analyzed generalizing a previous proof to the case where the external potentials change.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons. |
| Keywords: | Atom-in-molecule; Grand Potential; HSAB Principle |
| ID Code: | 71231 |
| Deposited On: | 24 Nov 2011 08:38 |
| Last Modified: | 24 Nov 2011 08:38 |
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