| AB INTIO SELF-CONSISTENT FIELD AND CONFIGURATION INTERACTION STUDIES OF $Cs(H_{2}O)_{n}^{+}, n=1-6$ (1992) | |||||||||
Abstract | |||||||||
| Author Institution: Molecular Science Research Centre, Pacific Northwest Laboratory; Department of Chemistry and Chemical Engineering, Stevens Institute of Technology. Ab initio SCF and CI calculations are carried out for the hydrated cesium ion, $Cs(H_{2}O)_{n}^{+}$, $n=1-6$. Cs is represented as a one-electron atom whose 54 core electrons are replaced by a relativistic effective core potential and a core-valence polarization potential. Vibrational-rotational analyses of the polyatomic potential energy surfaces are reported. Relativity and core-valence polarization are seen to have appreciable effects on the binding energies and geometric parameters of these systems. Structural and spectral features of the hydrates are compared to values obtained using models based on molecular dynamics and to experimental heats of formation. | |||||||||
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