The spectrum of singlet SiH₂

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Journal titleCanadian Journal of Chemistry
Pages694708; # of pages: 15
AbstractWe report a theoretical study of the two lowest singlet electronic states (X¹A₁ and ùB₁) of silylene SiH₂. These states become degenerate as a ¹Δg state at linear configurations and are subject to the Renner effect. In ab initio calculations we have determined the potential energy and dipole moment surfaces for each state, and the transition moment surface between the states. Parameterized analytical functions have been fitted through the various sets of ab initio points, and the parameter values obtained for the potential energy surfaces have been further refined in fittings to experimental spectroscopic data. In these latter fittings, we use as input data experimentally derived energy differences together with ab initio points. In this manner, we achieve refined potential energy surfaces that behave reasonably also in regions of configuration space that are not sampled by the wavefunctions of the states for which experimentally derived energies are available. The calculation of rovibronic energies, the fittings to experimentally derived energies, and simulations of ùB₁ rarr X¹A₁ emission spectra of SiH₂ have been carried out with the RENNER program system. The higher excited vibrational states of X¹A₁ SiH₂ form polyads of heavily interacting states and many polyad states have been observed in dispersed fluorescence studies. The present theoretical work shows that owing to the heavy interaction between the states in the polyads, it is difficult to obtain unambiguous assignments for them.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327490
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Record identifierfe0b04eb-4561-49b5-9ba5-8858885e79ef
Record created2009-09-10
Record modified2016-05-09
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