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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 type: Regular Research Grants