Ab initio MCSCF MO calculation of the charge topology in hydrogen abstraction from methane by magnesium oxide and lithium monoxide molecules

1993 ◽  
Vol 97 (32) ◽  
pp. 8393-8398 ◽  
Author(s):  
Yosslen Aray ◽  
Jesus Rodriguez ◽  
Juan Murgich ◽  
Fernando Ruette
Keyword(s):  
Ab Initio ◽  
Magnesium Oxide ◽  
Hydrogen Abstraction ◽  
Mo Calculation ◽  
Charge Topology

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

scholarly journals Resist Investigation Method using ab initio MO Calculation on basis of Approximation Molecular Model

2017 ◽  
Vol 30 (5) ◽  
pp. 583-589 ◽  
Author(s):  
Shohei Nagata ◽  
Shota Niihara ◽  
Tetsuo Harada ◽  
Takeo Watanabe
Keyword(s):  
Ab Initio ◽  
Molecular Model ◽  
Investigation Method ◽  
Mo Calculation

Catalytic properties of F-centres at the magnesium oxide surface: hydrogen abstraction from methane

1997 ◽  
Vol 119 (1-3) ◽  
pp. 253-262 ◽  
Author(s):  
R. Orlando ◽  
R. Millini ◽  
G Perego ◽  
R. Dovesi
Keyword(s):  
Magnesium Oxide ◽  
Catalytic Properties ◽  
Hydrogen Abstraction ◽  
Oxide Surface ◽  
Surface Hydrogen ◽  
Magnesium Oxide Surface

Ab initio and direct dynamics study on the hydrogen abstraction reaction C 2 H 3 + CH 3 CHO

2016 ◽  
Vol 1075 ◽  
pp. 63-69 ◽  
Author(s):  
Chaoxu Chen ◽  
Jinou Song ◽  
Chonglin Song ◽  
Gang Lv ◽  
Zhijun Li
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Direct Dynamics ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction
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