Studies on the Way of Obtain C2H3+ by C5H8O+ Small Fragments Calculation

2014 ◽  
Vol 541-542 ◽  
pp. 250-252
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Basis Set ◽  
Stable Configuration ◽  
The Way

We Study the Stable Configuration of C5H8O+ by the Method of B3. 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 C2H3+ Small Fragments by Cyclopentanone Ion.

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

2012 ◽  
Vol 152-154 ◽  
pp. 271-275
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Yan Ling Wang ◽  
Di Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Basis Set ◽  
Imaginary Frequency ◽  
Dissociation Mechanism ◽  
The Way

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。

Studies on the Way of Obtain C4H8+ Small Fragments by the Ring of C5H8O+

2014 ◽  
Vol 909 ◽  
pp. 88-90
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Small Molecule ◽  
Vibration Frequency ◽  
Basis Set ◽  
Reference Configuration ◽  
Stable Configuration ◽  
Vibration Frequencies ◽  
B3lyp Method ◽  
The Way

Using B3LYP method to obtain the stable configuration of C5H8O+, and is used as the reference configuration. In the 6-31+G (D, P) basis set, we have used CIS method to calculate the structure of cyclopentanone ions excited state and vibration frequencies. In the fourth excited state, the vibration frequency is f=-1856.44 cm-1f=-311.471cm-1 , we analyze The main dissociation to obtain small molecule fragments of C4H8+ approach.

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

The Conjecture of Obtain C4H5O+ Fragments by Cyclicketone Ion Excited State

2014 ◽  
Vol 898 ◽  
pp. 288-291
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
The Way

Our theoretical study aims to the way of obtain C4H5O+ fragments laser-induced by cyclicketone ion (C7H12O+) excited state, using the CIS(Configuration Interaction with Single Substitute) method, and gives out a result with proved and directed significance for the corresponding experiments.

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

2014 ◽  
Vol 513-517 ◽  
pp. 299-302
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Small Molecule ◽  
Vibration Frequency ◽  
Configuration Interaction ◽  
Basis Set ◽  
State Structure

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.

Studies on the Way of Obtain Macroion C5H8O+ by the Ring of C7H12O+

2014 ◽  
Vol 898 ◽  
pp. 275-278
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Using the CIS(Configuration Interaction with Single Substitute) method, we calculate the excited state structure and vibrational frequencies of cycloheptanone ion.

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

2014 ◽  
Vol 551 ◽  
pp. 51-54
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Femtosecond Laser ◽  
Theoretical Calculation ◽  
Configuration Interaction ◽  
Mass Spectra ◽  
Vibration Mode ◽  
Time Of Flight ◽  
Basis Set ◽  
Mass Peak ◽  
Calculation Methods

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.

The Way of Obtain C4H6O+ Macro Ion by C7H12O+ Excited State

2014 ◽  
Vol 540 ◽  
pp. 56-59
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Dissociation Process ◽  
The Way

Our theoretical study aims to analyze the Way of Obtain C4H6O+ macro ion by C7H12O+ Excited State and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS(Configuration Interaction with Single Substitute) method, we calculated the frequency of cycloheptanone ion excited state. It is the parent ion 1C-7C, 4C-5C fracture, generates C4H6O+ pieces. It mainly through the fifth excited state occur the dissociation process.

The Way Analysis of Obtain C4H5O+ Molecular Ions by the Ring of C7H12O+

2014 ◽  
Vol 933 ◽  
pp. 43-46
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Molecular Ions ◽  
Stable Structure ◽  
Energy Structure ◽  
Dissociation Process ◽  
Fracture Formation ◽  
The Way

Using the CIS (Configuration Interaction with Single Substitute) method, we calculated structure of cycloheptanone ion excited state and frequency of vibration. Comparison can be seen from the table 3, the path formed by the debris path C lowest energy structure, so the stable structure of C4H5O+ fragmentation can be shown in path C. It is the parent ion 1C-7C, 4C-5C fracture formation, one of 9H and 10H migration. 11H and 12H migrated from 3C to 4C, formed C4H5O+ fragmentation. It mainly through the fifth excited state occur the dissociation process.

The Way of Obtain C5H7O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 886 ◽  
pp. 192-195
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C5H7O+ fragments laser-induced by Cycloheptanone ion (C7H12O+) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated cycloheptanone ion excited state structure and vibrational frequencies.

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