Theoretical Study of the Thermal Dissociation Mechanism of AH4 (A: Si, Ge, Sn, Pb).

ChemInform ◽  
2004 ◽  
Vol 35 (32) ◽  
Author(s):  
Gabriel Merino ◽  
Sigfrido Escalante ◽  
Alberto Vela
Keyword(s):  
Theoretical Study ◽  
Thermal Dissociation ◽  
Dissociation Mechanism

Theoretical Study of the Thermal Dissociation Mechanism of AH4(A = Si, Ge, Sn, Pb)

2004 ◽  
Vol 108 (22) ◽  
pp. 4909-4915 ◽  
Author(s):  
Gabriel Merino ◽  
Sigfrido Escalante ◽  
Alberto Vela
Keyword(s):  
Theoretical Study ◽  
Thermal Dissociation ◽  
Dissociation Mechanism

scholarly journals Theoretical study on the thermal dissociation of FOX-7 promoted by NO2

2021 ◽  
Author(s):  
Shuhui Yin ◽  
Qiong Zhu ◽  
Jianyong Liu ◽  
Panwang Zhou
Keyword(s):  
Reaction Mechanism ◽  
Hot Spots ◽  
Quantum Chemical ◽  
High Performance ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Energetic Material ◽  
Thermal Dissociation ◽  
Bimolecular Reaction ◽  
Low Sensitivity

1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with high performance and low sensitivity. In order to deeply understand the reaction mechanism in the initiation “hot spots” of FOX-7 and reveal the growth mechanism of these initiation “hot spots” in the explosion process, the detailed mechanisms of bimolecular reaction of NO2 and FOX-7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO2 and FOX-7 bimolecular reaction and the catalytic effect of NO2 were revealed by three key dissociation paths. It is demonstrated that the NO2 molecule plays an important role in promoting the decomposition of the FOX-7 molecule, and the main exothermic pathways were the reactions between oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).

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。

The Conjecture of Obtain C5H8O+ Fragments by Cycloheptanone Ion Excited State

2014 ◽  
Vol 513-517 ◽  
pp. 227-230
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Theoretical Calculation ◽  
Theoretical Study ◽  
Vibration Mode ◽  
Theoretical Calculations ◽  
Cyclic Ketone ◽  
Fragment Analysis ◽  
Ion Fragmentation ◽  
Dissociation Mechanism ◽  
The Way

Our theoretical study aims to The way of obtain C5H8O+ fragments laser-induced by cyclic ketone ion ( C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. On the issue of theoretical calculation of C7H12O+ excited state, the corresponding vibration mode is given by the Gaussian03 calculation; in the analysis of vibration mode, it gives the possibility of C7H12O+ dissociation into fragments and the corresponding fragment analysis. In order to obtain relevant data of the fragments dissociation mechanism, we take the way analysis of C5H8O+ ion fragmentation as an example, then the bridge of experiment and theoretical calculations will provide a reference basis.

Theoretical study of the adsorption and dissociation mechanism for methylamine on Pd(111)

2013 ◽  
Vol 271 ◽  
pp. 291-298 ◽  
Author(s):  
Jian-Hong Liu ◽  
Cun-Qin Lv ◽  
Yong Guo ◽  
Gui-Chang Wang
Keyword(s):  
Theoretical Study ◽  
Dissociation Mechanism ◽  
Adsorption And Dissociation

Calculation and Study on C3H6+ Fragments by Cyclopentanone Ions of the Ring

2014 ◽  
Vol 898 ◽  
pp. 279-282
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Basis Set ◽  
Dissociation Mechanism

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. Studies on the possible way of obtain C2H+4 small fragments by cyclopentanone ion

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