Quantum chemical study of the hydrogen-b
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Jan Lundell; SΕawomir Berski; Antti Lignell; ZdzisΕaw Latajka
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Article
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2006
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Elsevier Science
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English
β 265 KB
A combined MP2 and DFT/B3LYP study of the HXeOH-H 2 O complex is presented. These computational methods have been used to extract information on the structural, energetical and vibrational properties of the complex. Additionally, we have applied anharmonic vibrational calculations based on the MP2-c