Simulation of the infrared predissociation spectra of H 5 +
Entity
UAM. Departamento de Química Física AplicadaPublisher
American Physical SocietyDate
2012-03-16Citation
10.1103/PhysRevA.85.032514
Physics review A 85.3 (2012): 032514
ISSN
1050-2947 (print); 1094-1622 (online)DOI
10.1103/PhysRevA.85.032514Funded by
This work has been supported by the program CONSOLIDER-INGENIO of Ministerio de Ciencia e Innovación under Grant No. CSD2009-00038, entitled “Molecular Astrophysics: the Herschel and Alma Era,” and by Grants No. FIS2010-18132 and No. FIS2011-29596-C02, and by Comunidad Autónoma de Madrid (CAM) under Grant No. S-2009/MAT/1467. Also support from European COST Action CODECS (Ref. No. CM1002) is acknowledgedProject
Gobierno de España. CSD2009-00038; Gobierno de España. FIS2010-18132; Gobierno de España. FIS2011-29596-C02; Comunidad de Madrid. S2009/MAT-1467/NANOOBJETOSEditor's Version
http://dx.doi.org/10.1103/PhysRevA.85.032514Subjects
QuímicaRights
© 2012 American Physical SocietyAbstract
A quantum study of the bound states and infrared predissociation spectra of H5 + is done using a recently proposed global and accurate potential-energy surface [Aguado et al., J. Chem. Phys. 133, 024306 (2010)]. The bound states are calculated for seven degrees of freedom using an iterative Lanczos method, yielding a dissociation energy in very good agreement with the available experimental data. The predissociation states are described by a wave-packet treatment considering a shared-proton model, in which the three-dimensional motion of the central atom is described using non-Jacobi bond coordinates. The justification of this model is that the change in the electric dipole moment is larger as a function of the motion of the central atom, responsible for the proton transfer in the H3 + + H2 → H2 + H3 + reaction. The electric dipole moment is calculated at the level of coupled-cluster theory with single and double excitations and fitted in nine dimensions to an analytical function. With it, the infrared predissociation spectrum is simulated, yielding a reasonable agreement with recent measurements
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Google Scholar:Aguado Gómez, Alfredo
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Sanz Sanz, Cristina
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Villarreal, Pablo
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Roncero, Octavio
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