Quantum chemical study and experimental observation of a new band system of C2, e Π3g−c Σ3u+

DOI PDF 被引用文献1件
  • Masakazu Nakajima
    The University of Sydney School of Chemistry, , New South Wales 2006, Australia
  • Jenna A. Joester
    The University of Sydney School of Chemistry, , New South Wales 2006, Australia
  • Nathan I. Page
    The University of Sydney School of Chemistry, , New South Wales 2006, Australia
  • Neil J. Reilly
    The University of Sydney School of Chemistry, , New South Wales 2006, Australia
  • George B. Bacskay
    The University of Sydney School of Chemistry, , New South Wales 2006, Australia
  • Timothy W. Schmidt
    The University of Sydney School of Chemistry, , New South Wales 2006, Australia
  • Scott H. Kable
    The University of Sydney School of Chemistry, , New South Wales 2006, Australia

書誌事項

公開日
2009-07-22
DOI
  • 10.1063/1.3175013
公開者
AIP Publishing

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<jats:p>A new band system of C2, e Π3g−c Σ3u+ was studied by ab initio quantum chemical and experimental methods. The calculations were carried out at the multireference configuration interaction level of theory with Davidson’s correction using aug-cc-pV6Z basis set and include core and core-valence correlation as well as relativistic corrections computed with aug-cc-pCVQZ and cc-pVQZ bases, respectively. The vibrational energies and rotational constants of the upper e Π3g state were calculated from the computed ab initio potential energy curve. The ab initio results indicate that the electronic transition moment of the e Π3g−c Σ3u+ system is approximately one-half that of the Fox–Herzberg e Π3g−a Π3u system. Franck–Condon factors were calculated for both systems and used to guide experiments aimed at discovering the e Π3g−c Σ3u+ system. The e Π3g(v′=4)−c Σ3u+(v″=3) band of jet-cooled C2 was successfully observed by laser-induced fluorescence spectroscopy by monitoring the ensuing e Π3g−a Π3u emission.</jats:p>

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