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Photoabsorption spectra of small HeN+ clusters (N=3,4,10). A quantum Monte Carlo modeling

Publication date:

16 May 2018


Source:Chemical Physics Letters, Volume 700

Author(s): Rajko Ćosić, František Karlický, René Kalus

Photoabsorption cross-sections have been calculated for He N + clusters of selected sizes ( N = 3 , 4 , 10 ) over a broad range of photon energies ( E phot = 2 - 14  eV) and compared with available experimental data. Semiempirical electronic Hamiltonians derived from the diatomics-in-molecules approach have been used for electronic structure calculations and a quantum, path-integral Monte Carlo method has been employed to model the delocalization of helium nuclei. While a quantitative agreement has been achieved between the theory and experiment for He 3 + and He 4 + , only qualitative correspondence is seen for He 10 + .
Graphical abstract




Autoren:   Author(s): Rajko Ćosić, František Karlický, René Kalus
Journal:   Chemical Physics Letters
Band:   700
Jahrgang:   2018
Seiten:   96
DOI:   10.1016/j.cplett.2018.04.015
Erscheinungsdatum:   15.04.2018
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