June 1, 1994

Structural, vibrational and electronic properties of a crystalline hydrate from ab initio periodic Hartree–Fock calculations

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Abstract

The hydrate crystal lithium hydroxide monohydrate LiOH.H2O has been studied by ab initio periodic Hartree-Fock calculations. The influence of the crystalline environment on the local molecular prop ...

Structural, vibrational and electronic properties of a crystalline hydrate from ab initio periodic Hartree–Fock calculations

Key Points

Abstract

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