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Energy partitioning in association processes
Author(s) -
Carvalho Alexandre R. F.,
Melo André
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20419
Subject(s) - formalism (music) , partition (number theory) , quantum , non covalent interactions , perturbation (astronomy) , quantum chemical , statistical physics , chemistry , polarization (electrochemistry) , chemical physics , computational chemistry , molecule , physics , quantum mechanics , mathematics , combinatorics , art , musical , hydrogen bond , visual arts
In this work, the partition method introduced by Melo and Ramos has been extended to enable the decomposition of the stabilization energies associated with molecular association processes into physical meaningful components (conformational rearrangement, nonbonding, bonding, and polarization plus charge transfer). This partition scheme, within a semiempirical formalism, enables a complete separability of the above‐mentioned components. The molecular system has also been partitioned into perturbed and bulk regions, defined as flexible variable‐size entities. This procedure enables one to evaluate the range of the perturbation originated by an association process. Several association processes (covalent and noncovalent) have been studied using this methodology. The results obtained enable us to conclude that the current decomposition scheme can be used for understanding the cohesive phenomena. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005