Theoretical study on the scattering resonance state and isotope effect of the F + HD(H2) → HF + D(H) reactive system

2009 ◽  
Vol 87 (5) ◽  
pp. 684-687 ◽  
Author(s):  
Hong Yue ◽  
Xi Lu ◽  
Zhengting Cai ◽  
Xiaomin Sun
Keyword(s):  
Potential Energy ◽  
Isotope Effect ◽  
Feshbach Resonance ◽  
Energy Surface ◽  
Theoretical Study ◽  
Reactive Systems ◽  
Resonance Energy ◽  
Resonance State ◽  
Reactive System ◽  
Ab Initio Method

The scattering resonance state of the F + H2reactive system has been the focus of the reactive resonance or Feshbach resonance, since the reaction can generate infrared laser. The partial potential-energy surface is constructed with the ab initio method, and the formation mechanism of the scattering resonance is studied. The resonance energy is given, and the first resonance life is estimated. The F + H2and F + HD reactive systems are investigated simultaneously to study the isotope effect, and some valuable results are achieved.

Partial Potential Energy Surfaces and Their Application to Reaction Resonances

2017 ◽  
Vol 42 (3) ◽  
pp. 300-305
Author(s):  
Ang-Yang Yu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Minimum Energy ◽  
Reactive Systems ◽  
Resonance State ◽  
Minimum Energy Path ◽  
Feshbach Resonances ◽  
Energy Surfaces ◽  
Elementary Chemical

Feshbach resonances are not restricted to small reactive systems such as F + H2 and I + HI but can be found in many reactive systems. In this paper, the concept of the partial potential energy surface (PPES) is introduced. It is shown that the dynamic “Lake Eyring” explains very well the existence of reactive resonances in elementary chemical reactions. In particular, the PPESs of the Cl + CH3CH2Br and Cl + CH3CH2CH2Br systems, including the minimum energy path and the vibrational potential energy curves, were constructed using quantum chemistry methods. Based on the constructed PPESs, the scattering resonance states of these reactions could be examined and the resonance state lifetimes were estimated.

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
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