DFT Study of the Products, Potential Energy Surface, and Substituent Effects for Methyl Radical Addition to [Rh(PMe3)2(CO)X] (X = Halogen or CN)

2008 ◽  
Vol 27 (9) ◽  
pp. 2004-2012 ◽  
Author(s):  
Nadeen H. Nsouli ◽  
Issaaf Mouawad ◽  
Faraj Hasanayn
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Substituent Effects ◽  
Radical Addition ◽  
Dft Study ◽  
Methyl Radical

scholarly journals Kinetics of OH Radical Addition to 1,3-Butadiene and Related Reactions on the Ċ4H7O Potential Energy Surface

2019 ◽  
Author(s):  
Junfeng Bai ◽  
◽  
Chongwen Zhou ◽  
Jie Zhao ◽  
Zhiping Tao ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Radical Addition ◽  
Oh Radical ◽  
Kinetics Of

The reaction of methyl radical with nitrogen atom on the triplet potential energy surface: A CCSD(T)/CBS characterization

2008 ◽  
Vol 457 (1-3) ◽  
pp. 36-41 ◽  
Author(s):  
Tiago Vinicius Alves ◽  
Antonio Gustavo S. de Oliveira Filho ◽  
Fernando R. Ornellas
Keyword(s):  
Nitrogen Atom ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Methyl Radical

Ab initio and DFT study of the ground potential energy surface for the ()+→2 reaction

2001 ◽  
Vol 343 (1-2) ◽  
pp. 119-129 ◽  
Author(s):  
Miguel González ◽  
Rosendo Valero ◽  
R. Sayós
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Dft Study ◽  
Ground Potential ◽  
Ab Initio And Dft

Potential energy surface and product branching ratios for the reaction of F(2P) with the methyl radical: An ab initio/RRKM study

2005 ◽  
Vol 406 (1-3) ◽  
pp. 60-74 ◽  
Author(s):  
Ling Wang ◽  
Vadim V. Kislov ◽  
Alexander M. Mebel ◽  
Xueming Yang ◽  
Xiuyan Wang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Branching Ratios ◽  
Methyl Radical ◽  
Product Branching

Potential Energy Surface for Activation of Methane by Pt+:  A Combined Guided Ion Beam and DFT Study

2001 ◽  
Vol 123 (23) ◽  
pp. 5563-5575 ◽  
Author(s):  
Xiao-Guang Zhang ◽  
Rohana Liyanage ◽  
P. B. Armentrout
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Ion Beam ◽  
Dft Study ◽  
Guided Ion Beam

Triplet potential energy surface for BH2N: A DFT study

2005 ◽  
Vol 103 (4) ◽  
pp. 422-431 ◽  
Author(s):  
Jian-Guo Zhang ◽  
Qian Shu Li ◽  
Shao-Wen Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Dft Study

An accurate, global, ab initio potential energy surface for the H + 3 molecule

2000 ◽  
Vol 98 (5) ◽  
pp. 261-273 ◽  
Author(s):  
Oleg L. Polyansky, Rita Prosmiti, Wim Kl
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface
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