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DIGITAL.CSIC
Article . 2015 . Peer-reviewed
Data sources: DIGITAL.CSIC
Physical Chemistry Chemical Physics
Article . 2014 . Peer-reviewed
Data sources: Crossref
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Theoretical predictions on the role of the internal H3+ rotation in the IR spectra of the H5+ and D5+ cations

Authors: Valdés, Álvaro; Prosmiti, Rita;

Theoretical predictions on the role of the internal H3+ rotation in the IR spectra of the H5+ and D5+ cations

Abstract

The IR spectra of the H5(+) and D5(+) cations in the mid- and far-IR spectral regions have been recently reported by experimentalists. These spectra show very rich vibrational patterns representing a challenge for state-of-the-art theoretical methods to provide definitive interpretations of them. Using a full-dimensional quantum anharmonic treatment, within the MCTDH approach, together with ab initio potential and dipole moment surfaces, the predominant features in the spectra are assigned, completing an important part in previous theoretical and experimental comparisons. The internal rotation of the H3(+) unit by exciting the H3(+)-H2 stretching mode is found to correspond to the new calculated features at 1182, 1876, and 2139 cm(-1) of the H5(+) spectrum, leading to a consistent assignment with the experimental spectra. In the calculated spectra of both H5(+) and D5(+) clusters, the progressions in the H3(+)-H2 stretch of the shared proton and the in- and out-of- plane H3(+) rotation are demonstrated to be the main features. Such states are expected to play a central role in the low temperature hydrogen/deuterium proton hop/exchange H3(+) + H2 reactions.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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