Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): A theoretical investigation (Articolo in rivista)

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  • Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): A theoretical investigation (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.3020706 (literal)
Alternative label
  • Cargnoni, F.; Kus, T.; Mella, M.; Bartlett, R. J. (2008)
    Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): A theoretical investigation
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Cargnoni, F.; Kus, T.; Mella, M.; Bartlett, R. J. (literal)
Pagina inizio
  • 20430701 (literal)
Pagina fine
  • 20430712 (literal)
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  • http://jcp.aip.org/ (literal)
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  • 129 (literal)
Rivista
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  • DOI:10.1063/1.3020706 (literal)
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  • 12 (literal)
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  • 20 (literal)
Note
  • ISI Web of Science (WOS) (literal)
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  • ISTM-CNR, Via Golgi 19, 20133 Milano, Italy University of Florida, P.O. Box 118435, Gainesville, Florida 32611-8435, USA School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom (literal)
Titolo
  • Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): A theoretical investigation (literal)
Abstract
  • We present an ab initio investigation on the ground state interaction potentials [potential energy surface (PES)] between helium and the group 11 metal atoms: copper, silver, and gold. To the best of our knowledge, there are no previous theoretical PESs proposed for Cu-He and Au-He, and a single one for Ag-He [Z. J. Jakubek and M. Takami, Chem. Phys. Lett. 265, 653 (1997)], computed about 10 years ago at MP2 level and significantly improved by our study. To reach a high degree of accuracy in the determination of the three M-He potentials (M=Cu,Ag,Au), we performed extensive series of test computations to establish the appropriate basis set, the theoretical method, and the computational scheme for these systems. For each M-He dimer we computed the PES at the CCSD(T) level of theory, starting from the reference unrestricted Hartree-Fock wave function. We described the inner shells with relativistic small core pseudopotentials, and we adopted high quality basis sets for the valence electrons. We also performed CCSDT computations in a limited set of M-He internuclear distances, adopting a medium-sized basis set, such as to define for each dimer a CCSD(T) to CCSDT correction term and to improve further the quality of the CCSD(T) interaction potentials. The Cu-He complex has minimum interaction energy (E(min)) of -28.4 mu hartree at the internuclear distance of 4.59 A (R(min)), and the short-range repulsive wall starts at 4.04 A (R(E=0)). Quite interestingly, the PES of Ag-He is more attractive (E(min)=-33.8 mu hartree) but presents nearly the same R(min) and R(E=0) values, 4.60 and 4.04 A, respectively. The interaction potential for Au-He is markedly deeper and shifted at shorter distances as compared to the lighter complexes, with E(min)=-69.6 mu hartree, R(min)=4.09 A and R(E=0)=3.60 A. As a first insight in the structure of M-He(n) aggregates, we determined the rovibrational structure of the three M-He dimers. The Cu-He and Ag-He potentials support just few rotational excitations, while the Au-He PES admits also a bound vibrational excitation. (literal)
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