Ab initio Study on the Dipole Moments, Polarizabilities and First Hyper-polarizabilities of Fluoride-water Clusters F-(H2O)n(n=14)

Abstract

Abstract: Using ab initio calculations, the optimized geometries of the F^-(H₂O)_n(n=1₄) were obtained at MP2/aug-cc-pVDZ level. The static dipole moments(μ₀), polarizabilities(α₀), anisotropy polarizabilities(Δα) and first hyperpolarizabilities(β₀) of F^-(H₂O)_n(n=1₄) were investigated with 6-311⁺⁺G(d), 6-311⁺⁺G(2d,2p) and 6-311⁺⁺G(2df,2p) basis sets at MP2 level. The relationships between above physical properties and water molecular number were discussed.

Key words: Ab initio, NLO properties, F^-(H₂O)_n(n=14)

CLC Number:

O643

TrendMD:

ZHANG Man, LI Ru-Jiao, WU Di, SUN Xiao-Ying, LI Zhi-Ru, SUN Chia-Chung . Ab initio Study on the Dipole Moments, Polarizabilities and First Hyper-polarizabilities of Fluoride-water Clusters F^-(H₂O)_n(n=1₄)[J]. Chem. J. Chinese Universities, 2005, 26(3): 515.

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Ab initio Study on the Dipole Moments, Polarizabilities and First Hyper-polarizabilities of Fluoride-water Clusters F^-(H₂O)_n(n=1₄)

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