New ab initio potential energy surfaces for both the ground (X̃1A′) and excited (Ã1A″) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiCl

Authors

  • Sen Lin,

    1. Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
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  • Daiqian Xie

    Corresponding author
    1. Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
    • Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
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Abstract

New ab initio potential energy surfaces for the ground ( equation image) and excited (equation image) electronic states of HSiCl were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multi-reference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. For the excited state equation image, an extended active space (18 electrons in 12 orbitals) was used. The calculated vibrational energy levels of HSiCl and DSiCl of the ground and excited electronic states are in better agreement with the available experimental values than the previous theoretical results. In addition, with the calculated transition dipole moment, the absorption and emission spectra of HSiCl and DSiCl were calculated using an efficient single Lanczos propagation method and are in reasonable agreement with the available observed spectra. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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