Theoretical Study for Solvent Effect on the Potential Energy Surface for the Double Proton Transfer in Formic Acid Dimer and Formamidine Dimer

1997 ◽  
Vol 101 (12) ◽  
pp. 2233-2239 ◽  
Author(s):  
Jae-Hyun Lim ◽  
Eok Kyun Lee ◽  
Yongho Kim
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Formic Acid ◽  
Solvent Effect ◽  
Energy Surface ◽  
Theoretical Study ◽  
Double Proton Transfer ◽  
The Double Proton Transfer

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 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

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.

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