Quantum-dynamics study of the ${\rm H}_5^+$H5+ cluster: Full dimensional benchmark results on its vibrational states | Zendy

Álvaro Valdés | Zendy; Rita Prosmiti | Zendy; G. Delgado–Barrio | Zendy

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Quantum-dynamics study of the ${\rm H}_5^+$H5+ cluster: Full dimensional benchmark results on its vibrational states

Author(s) -

Álvaro Valdés,

Rita Prosmiti,

G. Delgado–Barrio

Publication year - 2012

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.3691828

Subject(s) - excited state , observable , potential energy surface , atomic physics , cluster (spacecraft) , quantum dynamics , quantum , ground state , chemistry , physics , energy (signal processing) , molecule , quantum mechanics , computer science , programming language

A full-dimensional quantum dynamics study is carried out for the highly fluxional H 5+ cation on a recent reference potential energy surface by using the multi configuration time-dependent Hartree method. With five equivalent light atoms and shallow barriers between various low-lying stationary points on the surface, the spectroscopic characterization of H 5+ represents a huge challenge for accurate quantum dynamics simulations. The present calculation is the first such a study on this cation, which together with its isotope analogies are of primary importance in the interstellar chemistry. The vibrational ground state properties and several vibrationally excited states corresponding to low vibrational frequency motions, not yet directly observable by the experiment, are presented and analyzed. © 2012 American Institute of Physics.. This work has been supported by DGICYT, Spain (Grant Nos. FIS2010- 18132 and FIS2011-29596-C02-01), MICINN: Consolider (Grant No. CSD2009-00038), and the COST Action CM1002 (CODECS).Peer Reviewe

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