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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Acknowledgments

Bibliography

supplementary material

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ACKNOWLEDGMENTS

We deeply thank Professor Robert Topper for organizing the ECCC9 conference.

Dr. George Purvis , coauthor of ChemApp Java applet is thanked for his help in order to find a way to avoid a bug originating from BABEL or ChemApp.

Fréderic Haitayan, performed this research project as an ENSTA student within the framework of his Personal Project in a Laboratory ( PPL ).

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This work has been performed with the specific computer and network support of ENS Techniques Avancées (E.N.S.T.A)





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Introduction

Methods

Initial Geometries

Geometry optimizations

Optimization Summary

Intermolecular frequency range

Whole frequency range

Discussion

Conclusion

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