scholarly journals A complete map of the ion chemistry of the naphthalene radical cation? DFT and RRKM modeling of a complex potential energy surface

2015 ◽  
Vol 143 (10) ◽  
pp. 104305 ◽  
Author(s):  
Eduardo A. Solano ◽  
Paul M. Mayer
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Radical Cation ◽  
Complex Potential ◽  
Energy Surface ◽  
Ion Chemistry

Dimethyl Peroxide Radical Cation: A New Theoretical and Experimental Approach to the C2H6O•+2 Potential Energy Surface

1997 ◽  
Vol 3 (4) ◽  
pp. 626-638 ◽  
Author(s):  
Christoph A. Schalley ◽  
Andreas Fiedler ◽  
Georg Hornung ◽  
Ralf Wesendrup ◽  
Detlef Schröder ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Radical Cation ◽  
Experimental Approach ◽  
Energy Surface ◽  
Peroxide Radical

The C4H8.bul.+ potential energy surface. 1. The cyclobutane radical cation

1993 ◽  
Vol 115 (13) ◽  
pp. 5776-5782 ◽  
Author(s):  
Pavel Jungwirth ◽  
Petr Carsky ◽  
Thomas Bally
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Radical Cation ◽  
Energy Surface

scholarly journals Benchmark ab initio stationary-point characterization of the complex potential energy surface of the multi-channel Cl + CH3NH2 reaction

2021 ◽  
Author(s):  
Tímea Szűcs ◽  
Gabor Czako
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Stationary Point ◽  
Complex Potential ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Methyl Substitution ◽  
Hydrogen Substitution ◽  
First Time

We characterize the exothermic low/submerged-barrier hydrogen-abstraction (HCl + CH2NH2/CH3NH) as well as, for the first time, the endothermic high-barrier amino-substitution (CH3Cl + NH2), methyl-substitution (NH2Cl + CH3), and hydrogen-substitution (CH2ClNH2/CH3NHCl...

THEORETICAL STUDY ON THE SELF-REACTION MECHANISM OF CH2ClO2 RADICALS

2009 ◽  
Vol 08 (01) ◽  
pp. 119-142 ◽  
Author(s):  
WEN-MEI WEI ◽  
REN-HUI ZHENG ◽  
YAN TIAN ◽  
ZHI-HONG GU ◽  
YONG-YAN XIE
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Complex Potential ◽  
Energy Surface ◽  
Theoretical Study ◽  
Transition States ◽  
The Self ◽  
Stationary Points ◽  
Energy Barriers

The complex potential energy surface for the self-reaction of CH 2 ClO 2 radicals, including 12 intermediates, 33 interconversion transition states, and 21 major dissociation products, was theoretically probed at the CCSD(T)/cc-pVDZ//B3LYP/6-311G(2d,2p) level of theory. The geometries and relative energies for various stationary points were determined. Based on the calculated CCSD(T)/cc-pVDZ potential energy surface, the possible mechanism for the studied system was proposed. It is shown that the most feasible channels are those leading to 22 CH 2 ClO + 3 O 2, 2 CH 2 ClO + 2 HO 2 + CHClO , 2 CH 2 ClO + HCl + 2 CH(O)O 2, 2 CH 2 ClO + 3 O 2 + 2 Cl + CH 2 O , and p,s,o- CH 2 ClOOOCl + CH 2 O with the energy barriers of 5.6, 11.8, 12.4, 12.4, and 13.5 kcal/mol, respectively. Their mechanisms are that CH 2 ClO 2 and CH 2 ClO 2 form a tetroxide intermediate first, then the intermediate dissociates to yield the productions or through multi-steps reactions to produce the final products.

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