On the intersection of potential energy surfaces in charge transfer reactions: A crossing seam for two states of the same symmetry in the reaction H++NO(X 2Π)→H(2S)+NO+(X 1Σ+)

1992 ◽  
Vol 97 (1) ◽  
pp. 715-717 ◽  
Author(s):  
M. Riad Manaa ◽  
David R. Yarkony
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transfer Reactions ◽  
Charge Transfer Reactions ◽  
Energy Surfaces

Ab initio potential energy surfaces of charge‐transfer reactions: F++CO→F+CO+

1990 ◽  
Vol 92 (4) ◽  
pp. 2505-2516 ◽  
Author(s):  
Koichi Yamashita ◽  
Keiji Morokuma ◽  
Yasushi Shiraishi ◽  
Isao Kusunoki
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Transfer Reactions ◽  
Charge Transfer Reactions ◽  
Energy Surfaces

scholarly journals DFT Study on Adsorption of Acetone and Toluene on Silicene

2020 ◽  
Vol 36 (1) ◽  
Author(s):  
Pham Trong Lam ◽  
Ta Thi Luong ◽  
Vo Van On ◽  
An Dinh Van
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adsorption Mechanism ◽  
Simulation Method ◽  
Dft Study ◽  
Gap Opening ◽  
Energy Surfaces ◽  
And Diffusion

In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFT-based Nanoscope tool for determination of the most stable configurations and diffusion possibilities. The charge transfer in order of 0.2 – 0.3 electrons and the tunneling gap opening of 18 – 23 meV due to acetone and toluene, respectively, suggest that silicene is considerably sensitive with these VOCs and can be used as the material in the fabrication of reusable VOC sensors.

scholarly journals Effect of high pressure on the topography of potential energy surfaces

2016 ◽  
Vol 94 (12) ◽  
pp. 1057-1064 ◽  
Author(s):  
Jacob Spooner ◽  
Brandon Smith ◽  
Noham Weinberg
Keyword(s):  
High Pressure ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Chemical Compounds ◽  
Transfer Reactions ◽  
Reaction Systems ◽  
Elevated Pressures ◽  
Chemical Effects ◽  
Condensed Phase Reactions ◽  
Energy Surfaces

Properties and reactivity of chemical compounds change dramatically at elevated pressures. Since kinetics and mechanisms of condensed-phase reactions are described in terms of their potential energy (PESs) or Gibbs energy (GESs) surfaces, chemical effects of high pressure can be assessed through analysis of pressure-induced deformations of GESs of solvated reaction systems. We discuss general trends expected for such changes and use quantum mechanical calculations to construct PESs of compressed species for hydrogen and methyl transfer reactions.

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