http://www.ijms.org Frédéric Haitayan, Francis F. Muguet,   Int. J. Mol. Sci.2004, 5, 110-118
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   Ab initio study of alkyl-oxonium cations CnH2n+1OH2+,    n=1,2,3,4

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Table of Content

Acknowledgments

Bibliography

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Vibrationnal absorption spectra

Intermolecular frequency range : 0 to 1300 cm-1


Molecular Geometry
Select a molecule :
the geometry is displayed above.
the computed spectra below.

Infrared spectra of saddle points are given for illustrative purposes only. It cannot be excluded, however, that some of these stationnary points might become local minima in the liquid phase.


Introduction

Methods

Initial Geometries

Geometry optimizations

Optimization Summary

Intermolecular frequency range

Whole frequency range

Discussion

Conclusion

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