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Title

Theoretical simulations of the vibrational predissociation spectra of H 5 +and D 5 +clusters

AuthorsValdés, Álvaro ; Barragán, Patricia ; Sanz-Sanz, Cristina ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo
Issue Date2012
PublisherSpringer
CitationTheoretical Chemistry Accounts 131: 1- 7 (2012)
AbstractIn the present study, the effect of the potential energy surface representation on the infrared spectra features of the H 5 + and D 5 + clusters is investigated. For the spectral simulations, we adopted a recently proposed (Sanz-Sanz et al. in Phys Rev A 84:060502-1-4, 2011) two-dimensional adiabatic quantum model to describe the proton-transfer motion between the two H 2 or D 2 units. The reported calculations make use of a reliable >on the fly> DFT-based potential surface and the corresponding new dipole moment surface. The results of the vibrational predissociation dynamics are compared with earlier and recent experimental data available from mass-selected photodissociation spectroscopy, as well as with previous theoretical calculations based on an analytical ab initio parameterized surfaces. The role of the potential topology on the spectral features is studied, and general trends are discussed. © 2012 Springer-Verlag.
URIhttp://hdl.handle.net/10261/65053
DOI10.1007/s00214-012-1210-2
Identifiersdoi: 10.1007/s00214-012-1210-2
issn: 1432-881X
Appears in Collections:(CFMAC-IFF) Artículos
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