Calculation Methods of Obtain CH3+ Small Fragments by the Ring of C5H8O+

Hong Bin Chen; Ying Zhu; Jie Wu

doi:10.4028/www.scientific.net/AMM.551.51

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vol. 551Calculation Methods of Obtain CH3+ Small Fragments...

Calculation Methods of Obtain CH₃⁺ Small Fragments by the Ring of C₅H₈O⁺

Abstract:

Using the CIS(Configuration Interaction with Single Substitute) method, and 6-31+G (d, p) basis set, we calculated the frequency of excited state of cyclopentanone ion molecule. Studies on the possible way of obtain CH₃⁺ small fragments by cyclopentanone ion. Judging from mass peak, there is ion fragments of CH₃⁺, through the theoretical calculation, we have get that the fragments CH₃⁺ by the dissociation products of C₅H₈O⁺ is the same to the fragmentation of the time-of-flight mass spectra excited by femtosecond laser. It can be preliminary judgment that C₅H₈O⁺ cleavage fragments may have CH₃⁺ fragments in this vibration mode.

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Periodical:

Applied Mechanics and Materials (Volume 551)

Pages:

51-54

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.551.51

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Online since:

May 2014

Authors:

Hong Bin Chen, Ying Zhu*, Jie Wu

Keywords:

Dissociation, Excited States, Ion Fragmentation CH₃⁺

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