Energy partitioning in association processes

• Tipo: Artigo em Revista Científica Internacional
• Data: 2005

Autores

Carvalho, ARF (Autor) Outra; Melo, A (Autor) FCUP

Revista

Título: International Journal of Quantum Chemistry

Vol. 104

Páginas: 240-248

ISSN: 0020-7608

Editora: Wiley-Blackwell

Indexação

ISI Web of Knowledge - 2 Citações

Scopus - 2 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-000-1YS

DOI: 10.1002/qua.20419

Abstract (EN): 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. (c) 2005 Wiley Periodicals, Inc.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 9