Recalculation Yielded the Small Molecule Fragments of C3H6+ from Low Excited States of C5H8O+

Ying Zhu; Hong Bin Chen; Jie Wu

doi:10.4028/www.scientific.net/AMM.513-517.299

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 513-517Recalculation Yielded the Small Molecule Fragments...

Recalculation Yielded the Small Molecule Fragments of C₃H₆⁺ from Low Excited States of C₅H₈O⁺

Abstract:

Using the CIS(Configuration Interaction with Single Substitute) method, and 6-31+G (d, p) basis set, we calculated the excited state structure and vibration frequency of cyclopentanone ion. Studies on the possible way of obtain C₃H₆⁺ small fragments by cyclopentanone ion.

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Periodical:

Applied Mechanics and Materials (Volumes 513-517)

Pages:

299-302

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.513-517.299

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Online since:

February 2014

Authors:

Ying Zhu*, Hong Bin Chen, Jie Wu

Keywords:

Dissociation, Excited States, Ionized Cyclopentanone

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