An accurate description of the ground and excited states of SiH

Kalemos, Apostolos; Mavridis, Aristides; Metropoulos, Aristophanes
April 2002
Journal of Chemical Physics;4/15/2002, Vol. 116 Issue 15, p6529
Academic Journal
The astrophysical importance of the SiH radical has motivated significant experimental and theoretical work. However, only the X [sup 2]Π and A [sup 2]Δ states of SiH have been extensively investigated experimentally, while the study of higher excited states is rather limited. From a theoretical point of view, most of the studies have been focused on spectroscopic and thermochemical quantities of the ground state. The lack of accurate spectroscopic parameters (r[sub e],D[sub e],ω[sub e],ω[sub e]x[sub e],α[sub e],D¯[sub e],T[sub e]) pertaining to higher excited states was the driving force of the present work, in line with our previous study of the isovalent CH molecule [A. Kalemos, A. Mavridis, and A. Metropoulos, J. Chem. Phys. 111, 9536 (1999)]. Using the multireference configuration interaction approach coupled with very large correlation-consistent basis sets, we have constructed potential energy curves for 18 molecular states correlating to Si([sup 3]P,[sup 1]D,[sup 1]S,[sup 5]S,[sup 3]P,[sup 1]P)+H([sup 2]S). At the same level, the potential energy curve of the ground SiH[sup +] state (X [sup 1]Σ[sup +]) has also been constructed. We report total energies, dissociation energies, and the usual spectroscopic constants for [sup 28]Si–[sup 1,2]H and for all states studied. Most of our results are in excellent agreement with existing experimental values. In particular, we believe that our dissociation energy for the X state, D[sub e]=73.28 kcal/mol, is the most reliable reported so far in the literature. © 2002 American Institute of Physics.


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