A systematic ab initio study of the structure and vibrational spectroscopy of HgCl2, HgBr2, and HgBrCl

Near-equilibrium potential energy and dipole moment functions have been calculated for the linear mercury halide molecules HgCl2, HgBr2, and HgBrCl using highly correlated coupled cluster wave functions and large correlation consistent basis sets. After extrapolation to the complete basis set limit,...

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Veröffentlicht in:	The Journal of chemical physics 2003-12, Vol.119 (23), p.12271-12278
Hauptverfasser:	Balabanov, Nikolai B., Peterson, Kirk A.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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