Theoretical study on the partial potential energy surface and formation mechanism of the reactive resonance state of HO + CH4 → H2 O + CH3 system

2007 ◽  
Vol 108 (2) ◽  
pp. 334-338 ◽  
Author(s):  
Xi Lu ◽  
Huayang Wang ◽  
Zhengting Cai ◽  
Dacheng Feng
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Formation Mechanism ◽  
Energy Surface ◽  
Theoretical Study ◽  
Resonance State

REACTIVE RESONANCE AND FORMATION MECHANISM STUDIES OF THE H + NO → N + OH OR O + NH REACTION

2006 ◽  
Vol 05 (01) ◽  
pp. 43-50
Author(s):  
QIANG WANG ◽  
ZHENGTING CAI ◽  
DACHENG FENG
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Formation Mechanism ◽  
Energy Surface ◽  
Resonance State ◽  
Basis Set ◽  
Resonance States

The partial potential energy surface (PPES) of H + NO → N + OH or O + NH of 3A″ symmetry is first constructed using QCISD (T) method with 6-311++g** basis set, and then we speculate the existence of the scattering resonance states of these reactions. Finally, we estimate that the lifetime of scattering resonance state is about 1.5 ps, which is in agreement with Schatz's conclusion (~1.2 ps ). The scattering resonance states of the two reactions belong to the Feshbach type. The results are consistent with the probabilities calculations reported in the literatures.

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.

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

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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