Computational studies of nonstoichiometric sodium auride clusters

The Journal of Physical Chemistry. a
Ying-Chan Lin, Dage Sundholm

Abstract

The molecular structures of low-lying isomers of anionic and neutral sodium auride clusters have been studied computationally at the second-order Møller-Plesset perturbation theory level using quadruple-ζ basis sets augmented with a double set of polarization functions. The first vertical detachment energies were calculated at the Møller-Plesset level as the energy difference between the cluster anion and the corresponding neutral cluster. The photodetachment energies of higher-lying ionization channels were calculated by adding electronic excitation energies of the neutral clusters to the first vertical detachment energy. The excitation energies were calculated at the linear response approximate coupled-cluster singles and doubles level using the anionic cluster structures. The obtained ionization energies for NaAu(-), NaAu(2)(-), NaAu(3)(-), NaAu(4)(-), Na(2)Au(2)(-), Na(2)Au(3)(-), Na(3)Au(3)(-), and Na(2)Au(4)(-) were compared to values deduced from experimental photoelectron spectra. Comparison of the calculated photoelectron spectra for a few energetically low-lying isomers shows that the energetically lowest cluster structures obtained in the calculations do not always correspond to the clusters produced experimentally. ...Continue Reading

References

Sep 2, 2004·Angewandte Chemie·Pekka Pyykkö
Jun 25, 2005·The Journal of Chemical Physics·Ying-Chan LinJürgen Gauss
Mar 24, 2006·The Journal of Physical Chemistry. a·Ying-Chan LinLai-Sheng Wang
Jul 20, 2006·Journal of the American Chemical Society·Damian MoranHenry F Schaefer
May 11, 2007·The Journal of Physical Chemistry. a·Li-Feng CuiLai-Sheng Wang
Jul 10, 2008·Physical Chemistry Chemical Physics : PCCP·Arnim HellwegChristof Hättig
Sep 3, 2008·Chemical Society Reviews·Pekka Pyykkö
Feb 21, 2009·The Journal of Physical Chemistry. a·Patryk Zaleski-Ejgierd, Pekka Pyykkö
Oct 15, 2010·The Journal of Chemical Physics·Dmitrij Rappoport, Filipp Furche
Nov 13, 2010·Physical Chemistry Chemical Physics : PCCP·Heike FlieglVille R I Kaila
Sep 13, 2011·Physical Chemistry Chemical Physics : PCCP·Heike FlieglDage Sundholm

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