Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
20/10/2012
20/10/2012
2010
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| Resumo |
A detailed analysis of the many-body contribution to the interaction energies of the gas-phase hydrogen-bonded glycine clusters, (Gly)(N), N = 1-4 is presented. The energetics of the hydrogen-bonded dimer, trimer and tetramer complexes have been analyzed using density-functional theory. The magnitude of the two-through four-body energy terms have been calculated and compared. The relaxation energy and the two-body energy terms are the principal contributors to the total binding energy. Four-body contribution is negligible. However, the three-body contribution is found to be sizable and the formation of the cyclic glycine trimer presents geometric strains that make it less favorable. (C) 2010 Elsevier B.V. All rights reserved. CNPq Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) CAPES Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Fundação de Amparo à Pesquisa do Estado do Amazonas (FAPEAM) FAPEAM FAPESP Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) |
| Identificador |
CHEMICAL PHYSICS LETTERS, v.491, n.1/Mar, p.86-90, 2010 0009-2614 http://producao.usp.br/handle/BDPI/29198 10.1016/j.cplett.2010.03.078 |
| Idioma(s) |
eng |
| Publicador |
ELSEVIER SCIENCE BV |
| Relação |
Chemical Physics Letters |
| Direitos |
restrictedAccess Copyright ELSEVIER SCIENCE BV |
| Palavras-Chave | #DENSITY-FUNCTIONAL THEORY #SET SUPERPOSITION ERROR #AB-INITIO #WATER CLUSTERS #FLUORIDE CLUSTERS #BINDING-ENERGY #COOPERATIVITY #CONFORMERS #COMPLEX #DIMERS #Chemistry, Physical #Physics, Atomic, Molecular & Chemical |
| Tipo |
article original article publishedVersion |
