Isomerization of AcetonitrileN-Methylide [CH3CNCH2]•+andN-Methylketenimine [CH3NCCH2]•+Radical Cations in the Gas Phase:  Theoretical Study of the [C3,H5,N]•+Potential Energy Surface

1999 ◽  
Vol 103 (7) ◽  
pp. 938-946 ◽  
Author(s):  
Jean-Yves Salpin ◽  
Minh Tho Nguyen ◽  
Guy Bouchoux ◽  
Pascal Gerbaux ◽  
Robert Flammang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Theoretical Study ◽  
Radical Cations

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

Theoretical study of the C6H3 potential energy surface and rate constants and product branching ratios of the C2H(Σ+2)+C4H2(Σg+1) and C4H(Σ+2)+C2H2(Σg+1) reactions

2008 ◽  
Vol 128 (21) ◽  
pp. 214301 ◽  
Author(s):  
Alexander Landera ◽  
Sergey P. Krishtal ◽  
Vadim V. Kislov ◽  
Alexander M. Mebel ◽  
Ralf I. Kaiser
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Rate Constants ◽  
Energy Surface ◽  
Theoretical Study ◽  
Branching Ratios ◽  
Product Branching

Theoretical Study of the CH3NO2Unimolecular Decomposition Potential Energy Surface

2002 ◽  
Vol 106 (32) ◽  
pp. 7294-7303 ◽  
Author(s):  
Wen-Fang Hu ◽  
Tian-Jing He ◽  
Dong-Ming Chen ◽  
Fan-Chen Liu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Decomposition Potential

Theoretical study of the [Si, C, P, O] potential energy surface

2007 ◽  
Vol 105 (17-18) ◽  
pp. 2423-2432 ◽  
Author(s):  
Fei Li ◽  
Zhuo Li ◽  
Guang-Tao Yu ◽  
Xu-Ri Huang ◽  
Chia-Chung Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study

A theoretical study of the potential energy surface of butadiene in the excited states

1989 ◽  
Vol 111 (2) ◽  
pp. 470-474 ◽  
Author(s):  
Mutsumi Aoyagi ◽  
Yoshihiro Osamura
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Excited States ◽  
Energy Surface ◽  
Theoretical Study

scholarly journals Theoretical study on the reaction of triallyl isocyanurate in the UV radiation cross-linking of polyethylene

RSC Advances ◽  
2017 ◽  
Vol 7 (59) ◽  
pp. 37095-37104 ◽  
Author(s):  
Hong Zhao ◽  
Junqi Chen ◽  
Hui Zhang ◽  
Yan Shang ◽  
Xuan Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Uv Radiation ◽  
Theoretical Investigation ◽  
High Voltage ◽  
Energy Surface ◽  
Theoretical Study ◽  
Cross Linking ◽  
Surface Information ◽  
Reaction Potential

Herein, a theoretical investigation on the reaction potential energy surface information of triallyl isocyanurate (TAIC) in the UV radiation cross-linking process of polyethylene is conducted at the B3LYP/6-311+G(d,p) level for the production of high voltage cable insulation materials.

A theoretical study on the potential energy surface of the NCO+NO2 reaction

2004 ◽  
Vol 679 (1-2) ◽  
pp. 101-106 ◽  
Author(s):  
Zhi-Gang Wei ◽  
Xu-Ri Huang ◽  
Yan-Bo Sun ◽  
Shao-Wen Zhang ◽  
Chia-Chung Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study

scholarly journals Theoretical Study of Rb2in HeN: Potential Energy Surface and Monte Carlo Simulations

2011 ◽  
Vol 115 (25) ◽  
pp. 6918-6926 ◽  
Author(s):  
Grégroire Guillon ◽  
Alexandre Zanchet ◽  
Markku Leino ◽  
Alexandra Viel ◽  
Robert E. Zillich
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Monte Carlo Simulations ◽  
Energy Surface ◽  
Theoretical Study

Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface

2020 ◽  
Vol 22 (26) ◽  
pp. 14796-14810 ◽  
Author(s):  
C. Rangel ◽  
M. Garcia-Chamorro ◽  
J. C. Corchado ◽  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Ethane Molecule ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Oppenheimer Approximation ◽  
Hydrogen Abstraction Reaction

To describe the gas-phase hydrogen abstraction reaction between the hydroxyl radical and the ethane molecule, an analytical full-dimensional potential energy surface was developed within the Born–Oppenheimer approximation.

A Theoretical Study on the Potential Energy Surface of the 1C3 + NO Reaction

2005 ◽  
Vol 730 (1-3) ◽  
pp. 207-215 ◽  
Author(s):  
Ji-lai Li ◽  
Xu-ri Huang ◽  
Hong-tao Bai ◽  
Cai-yun Geng ◽  
Guang-tao Yu ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study
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