Isomerization of PO3-.(H2O)n clusters to H2PO4-.(H2O)n-1: transition states and barrier heights

Authors :: Buyong Ma
Yaoming Xie
Mingzuo Shen
Schleyer, Paul v. R.
Schaefer, Henry F.
Source :: Journal of the American Chemical Society. Dec 1, 1993, Vol. 115 Issue 24, p11169, 11 p.
Publication Year :: 1993
Abstract: Ab initio quantum mechanical techniques are used to analyze the isomerization processes of PO3-.(H2O)n to H2PO4-.(H2O)n-1, where n = 1 to 3. Exothermicity, isomerization restriction height, structures of the intermediates and transition state products are predicted.

Subjects :: Phosphates -- Research
Quantum theory -- Usage
Isomerization -- Observations
Chemistry

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