Molecular orbital studies of the spectral and structural properties of chlorosilylidyne,SiCl |
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| Institution: | 1. Faculty of Information Technology, Jilin Agricultural University, Changchun 130018, China;2. Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 |
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| Abstract: | Si-Cl bond distances for the X̃2 Π ground and low lying b̃4 Σ, Ã2 Σ and B̃'2 Δ excited states of SiCl have been optimized at the SCF and CI level with 6–31G basis set. Optimized bond distances are in good agreement with experimental values. Computed electronic excitation energies for the X̃2Π-Ã2Σ and X̃2Π-B̃'2 Δ transitions compare well with the observed spectrum. The calculated harmonic vibrational frequency for the ground state, 525.2 cm−1, also agrees with the experimental value 535.6 cm−1. |
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