Optimal Structure and Vebrational Spectra of (H2O)n+(n+1,2)

Abstract

Abstract: ab initio geometry optimizations were performed on the (H₂O)(n=1,2) system.Subsequent geometry optimizing calculations and analysis of frequencies had shown that the water dimer cation in the equilibrium structure could be regarded as a complex between an oxonium ion H₃O⁺ and a hydroxyl radical OH.The present geometry optimizations were performed by a gradient method included in the Gaussian-92 program. The optimized geometry of (H₂O)⁺ at the MP2/6-311+G (d,p)level is in excellent agreement with the experiment results obtained by Dinelli.

Key words: Potential energy surface, Analysis of structure, Analysis of the harmonic vibrational frequency

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LI Xue-Kui, WANG Chang-Sheng, SUN Jia-Zhong. Optimal Structure and Vebrational Spectra of (H₂O)_n⁺(n+1,2)[J]. Chem. J. Chinese Universities, 1996, 17(12): 1909.

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Optimal Structure and Vebrational Spectra of (H₂O)_n⁺(n+1,2)

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