Theoretical Studies of the Reaction Channels on the SO2/OH/NO Singlet Potential Energy Surface

2007 ◽  
Vol 111 (14) ◽  
pp. 2790-2796 ◽  
Author(s):  
Maria Wierzejewska ◽  
Adriana Olbert-Majkut
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Studies ◽  
Singlet Potential Energy Surface ◽  
Reaction Channels

Theoretical investigation on the reaction of HS+ with CH3NH2

2014 ◽  
Vol 68 (1) ◽  
Author(s):  
Li-Li Zhang ◽  
Hui-Ling Liu ◽  
Hao Tang ◽  
Xu-Ri Huang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
The Other ◽  
Stationary Points ◽  
Title Reaction ◽  
Singlet Potential Energy Surface ◽  
Reaction Channels ◽  
Energy Surfaces

AbstractThe singlet and triplet potential energy surfaces for the reaction of HS+ with the simplest primary amine, CH3NH2, were determined at the CCSD(T)/6-311+G(d,p) level using the B3LYP/6-311G(d,p) and QCISD/6-311G(d,p) geometries. All possible reaction channels were explored. The results show that three paths on the singlet potential energy surface and one path on the triplet potential energy surface are competitive. These four feasible paths provide products which are presented in the paper and they are consistent with previous experimental results. On the other hand, the stationary points involved in the most favourable path all lie below those of the reactant and thus the title reaction is expected to be rapid, which is also consistent with the experiment.

Theoretical Studies of Potential Energy Surface and Bound States of the Strongly Bound He(1S)–BeO (1Σ+) Complex

2013 ◽  
Vol 117 (30) ◽  
pp. 6657-6663 ◽  
Author(s):  
Michał Hapka ◽  
Jacek Kłos ◽  
Tatiana Korona ◽  
Grzegorz Chałasiński
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Bound States ◽  
Energy Surface ◽  
Theoretical Studies

Potential energy surface for the reaction Sm+ + CO2 → SmO+ + CO: guided ion beam and theoretical studies

2017 ◽  
Vol 19 (18) ◽  
pp. 11075-11088 ◽  
Author(s):  
P. B. Armentrout ◽  
Richard M Cox
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Ion Beam ◽  
Theoretical Studies ◽  
Guided Ion Beam

The complete potential energy surface for the reaction of Sm+ with CO2 is explored experimentally and computationally.

Theoretical Study of the 1CHCl + 3O2 Reaction

2011 ◽  
Vol 356-360 ◽  
pp. 20-24
Author(s):  
Cong Yun Shi ◽  
Xing Zhong Liu ◽  
Da Xiao Xu ◽  
Zhi Gang Zhan
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Reaction Mechanisms ◽  
Energy Surface ◽  
Theoretical Study ◽  
Singlet Potential Energy Surface

Subscript textIn order to clarify the reaction mechanisms of the singlet monochlorocarbene radical (1 CHCl) with 3O2 on the singlet potential energy surface (PES), a detailed theoretical study was carried out at the B3LYP/6-311++G(d,p) level. It is found that the first step is the formation of the planar adducts HClCOO via a barrierless association in the 1 CHCl +3 O2 reaction, and then some isomerizations and breakages of bonds takSuperscript texte place, producing P1 (HCO + ClO), P2 (CO2 + HCl) and P3 (CO + HOCl). The product channel of P2 (CO2 + HCl) is the most competitive one both kinetically and thermodynamically. P1 (HCO + ClO) is the least favorable.

Kinetics of the reaction between hydroxyl and hydroperoxyl on the singlet potential energy surface

1991 ◽  
Vol 95 (18) ◽  
pp. 6784-6792 ◽  
Author(s):  
Carlos Gonzalez ◽  
John Theisen ◽  
Ling Zhu ◽  
H. Bernhard Schlegel ◽  
William L. Hase ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Singlet Potential Energy Surface ◽  
Kinetics Of
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