The Way of Obtain C5H8O+ Fragments Based on Laser-Induced Calculation

Ying Zhu; Hong Bin Chen; Yan Ling Wang; Di Wu

doi:10.4028/www.scientific.net/AMM.152-154.271

Paper Titles

Simulation on the Slag Pool Flow Field in the Electroslag Casting Process
p.250

The Way of Obtain C₆H₁₀O⁺ Fragments Laser-Induced by C₇H₁₂O⁺ Excited State
p.255

Phase Transformation during the Hot Pressing of WC-40vol.% Al₂O₃ Composites
p.260

3D Numerical Simulation of Compressible Gas Synthetic Jet
p.266

The Way of Obtain C₅H₈O⁺ Fragments Based on Laser-Induced Calculation
p.271

Metallographical Image Segmentation and Compression
p.276

Parametric Study on Rectangular Sonic Crystal
p.281

Simulation and Experimental Research on Temperature Increase of Safety Gear Action of Explosive-Proof Lift
p.287

Probabilistic Fatigue Crack Growth in Compact Tension Specimens from FSWed 7075-T651 Aluminum Alloys
p.293

HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 152-154The Way of Obtain C5H8O+ Fragments Based on...

The Way of Obtain C₅H₈O⁺ Fragments Based on Laser-Induced Calculation

Abstract:

Abstract：Our theoretical study aims to analyze ionization and dissociation mechanism of cyclopentanone in the excited states and gives out a result with proved and directed significance for the corresponding experiments. 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. We have investigated the different vibration patterns of C-C bond and C-H bond under different excited states with imaginary frequency. Five dissociation channels have been obtained. Generally, the possible dissociation fragments in the excited state。

You might also be interested in these eBooks

View Preview

Info:

Periodical:

Applied Mechanics and Materials (Volumes 152-154)

Pages:

271-275

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.152-154.271

Citation:

Cite this paper

Online since:

January 2012

Authors:

Ying Zhu, Hong Bin Chen, Yan Ling Wang, Di Wu

Keywords:

Dissociation, Excited State, Ionized Cyclopentanone

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

References

[1] Guangxian Xu. The basic principles of quantum chemistry and ab initio calculation [M]. Beijing: Science press, (1985).

Google Scholar

[2] K. J. Hellingwerf, W. D. Hbreak and W. Crielaard, Photobiology of micro-organisms: how photo sensors catch a photon to initialize signaling, Mol. Microbiol. 1996, 21, 683.

DOI: 10.1046/j.1365-2958.1996.411402.x

Google Scholar