Application of ab initio direct dynamics calculations on the ionization and electron attachment processes for the CCl3F molecule

1998 ◽  
Vol 176 (3) ◽  
pp. 227-235 ◽  
Author(s):  
Toshiyuki Takayanagi ◽  
Yuzuru Kurosaki ◽  
Hiroto Tachikawa
Keyword(s):  
Ab Initio ◽  
Electron Attachment ◽  
Direct Dynamics

scholarly journals High-level ab initio quartic force fields and spectroscopic characterization of C2N−

2021 ◽  
Author(s):  
Carlos M. Rocha ◽  
H V J Linnartz
Keyword(s):  
Ab Initio ◽  
Force Fields ◽  
Electron Attachment ◽  
Spectroscopic Characterization ◽  
Carbon Chain ◽  
Molecular Anions ◽  
High Level

While it is now well established that large carbon chain species and radiative electron attachment (REA) are key ingredients triggering interstellar anion chemistry, the role played by smaller molecular anions,...

Calculations of the active mode and energetic barrier to electron attachment to CF3 and comparison with kinetic modeling of experimental results

2016 ◽  
Vol 18 (45) ◽  
pp. 31064-31071 ◽  
Author(s):  
Huixian Han ◽  
Benjamin Alday ◽  
Nicholas S. Shuman ◽  
Justin P. Wiens ◽  
Jürgen Troe ◽  
...  
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Ab Initio ◽  
Kinetic Modeling ◽  
Potential Energy Surfaces ◽  
Electron Attachment ◽  
Invariant Polynomial ◽  
Active Mode ◽  
Polynomial Neural Network ◽  
Energy Surfaces

Six-dimensional potential energy surfaces of both CF3 and CF3− were developed by fitting ∼3000 ab initio points using the permutation invariant polynomial-neural network (PIP-NN) approach.

Ab initio and direct dynamics study on the C2H3 + CH3CH2OH reaction

2015 ◽  
Vol 114 (2) ◽  
pp. 315-324 ◽  
Author(s):  
Chaoxu Chen ◽  
Jinou Song ◽  
Chonglin Song ◽  
Gang Lv ◽  
Zhijun Li
Keyword(s):  
Ab Initio ◽  
Direct Dynamics

Ab Initio Direct Dynamics Studies on the Reactions of H Atoms with CCl4and CHCl3

2002 ◽  
Vol 106 (51) ◽  
pp. 12292-12298 ◽  
Author(s):  
Li Sheng ◽  
Ze-Sheng Li ◽  
Jing-Yao Liu ◽  
Jing-Fa Xiao ◽  
Chia-Chung Sun
Keyword(s):  
Ab Initio ◽  
Direct Dynamics
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