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

Silva, Arnaldo F.; Richter, Wagner E.; Bruns, Roy E.

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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):	Silva, Arnaldo F. ^[1] ; Richter, Wagner E. ^[1] ; Bruns, Roy E. ^[1] Total Authors: 3
Affiliation:	^[1] Univ Estadual Campinas, Inst Quim, BR-13 08397 Campinas, SP - Brazil Total Affiliations: 1
Document type:	Journal article
Source:	Chemical Physics Letters; v. 610, p. 14-18, AUG 28 2014.
Web of Science Citations:	5
Abstract
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)

FAPESP's process:	10/18743-1 - Employment of multipoles from the quantum theory of atoms in molecules and kinetic studies in systems found in the interstellar medium
Grantee:	Roberto Luiz Andrade Haiduke
Support Opportunities:	Regular Research Grants

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