Structure and vibrational properties of water hydrogen halide complexes

A series of self-consistent field (SCF) calculations has been carried out on the 1:1 hydrogen bonded complexes of water and hydrogen halide (HF,HCl,HBr,HI) using core pseudopotentials and PS-31G** basis sets. The geometry optimization confirm the Cs structure predicted by the Legon–Millen rules. Ele...

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Veröffentlicht in:	The Journal of chemical physics 1991-02, Vol.94 (4), p.2915-2922
Hauptverfasser:	HANNACHI, Y, SILVI, B, BOUTEILLER, Y
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Effects of atomic and molecular interactions on electronic structure Electronic structure of atoms, molecules and their ions: theory Environmental and solvent effects Exact sciences and technology Physics
Online-Zugang:	Volltext
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