The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters

Autor(es)

Silva, Arnaldo F. ^{[1, 2]} ; Vincent, Mark A. ^{[1, 2]} ; McDonagh, James L. ^{[1, 2]} ; Popelier, Paul L. A. ^{[1, 2]}

Afiliação do(s) autor(es)

^[1] Univ Manchester, Manchester Inst Biotechnol, 131 Princess St, Manchester M1 7DN, Lancs - England

^[2] Univ Manchester, Sch Chem, Oxford Rd, Manchester M13 9PL, Lancs - England

• Tipo de documento: Artigo Científico
• Fonte: ChemPhysChem; v. 18, n. 23, p. 3360-3368, DEC 6 2017.
• Citações Web of Science: 8

Resumo

The electronic effects that govern the cohesion of water clusters are complex, demanding the inclusion of N-body, Coulomb, exchange and correlation effects. Here we present a much needed quantitative study of the effect of correlation (and hence dispersion) energy on the stabilization of water clusters. For this purpose we used a topological energy partitioning method called Interacting Quantum Atoms (IQA) to partition water clusters into topological atoms, based on a MP2/6-31G(d,p) wave function, and modified versions of GAUSSIAN09 and the Quantum Chemical Topology (QCT) program MORFI. Most of the cohesion in the water clusters provided by electron correlation comes from intramolecular energy stabilization. Hydrogen bond-related interactions tend to largely cancel each other. Electron correlation energies are transferable in almost all instances within 1kcalmol(-1). This observed transferability is very important to the further development of the QCT force field FFLUX, especially to the future modelling of liquid water. (AU)

• Processo FAPESP: 14/21241-9 - Inclusão de polarização na descrição de aminoácidos e peptídeos utilizando multipolos atômicos calculados a partir de densidades eletrônicas
• Beneficiário: Arnaldo Fernandes da Silva Filho
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 15/22247-3 - Utilizando a teoria quantum chemical Topology para a modelagem de campos de força para peptídeos através de densidades eletrônicas
• Beneficiário: Arnaldo Fernandes da Silva Filho
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado