Quantum Theory of Atoms in Molecules/Charge-Charge Flux-Dipole Flux interpretation of fundamental vibrational intensity enhancements on H-bond formation of water trimer

Autor(es)

Silva, Arnaldo F. ^[1] ; Richter, Wagner E. ^[1] ; Bruns, Roy E. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Inst Quim, BR-13 08397 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Chemical Physics Letters; v. 610, p. 14-18, AUG 28 2014.
• Citações Web of Science: 5

Resumo

The Quantum Theory Atoms in Molecules/Charge-Charge Flux-Dipole Flux model was used to investigate electronic structure variations associated with intensity changes for water trimer vibrations. The total of 440 km mol(-1) experimental intensity for the symmetric stretches amounts to an average contribution of 147 km mol(-1) per hydrogen bond. The calculated QCISD/cc-pVTZ value is 274 km mol(-1). The largest changes on complex formation occur for the charge, charge flux and their interaction. The hydrogen-bonded hydrogen atoms account for 99% of the total intensity of the two strongest symmetric stretches, mostly owing to mechanical vibration factors. (C) 2014 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 10/18743-1 - Uso de multipolos da teoria quântica de átomos em moléculas e estudos cinéticos em sistemas encontrados no meio interestelar
• Beneficiário: Roberto Luiz Andrade Haiduke
• Modalidade de apoio: Auxílio à Pesquisa - Regular