A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Sin (n=3,15) as a test case

2009 ◽  
Vol 131 (11) ◽  
pp. 114105 ◽  
Author(s):  
Rémi Marchal ◽  
Philippe Carbonnière ◽  
Claude Pouchan
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Search Algorithm ◽  
Global Search ◽  
Test Case ◽  
Functional Theory ◽  
Global Search Algorithm ◽  
Energy Surfaces

Theoretical Investigation of the Decarbonylation of Acetaldehyde by Ni+2 Using Density Functional Theory

2013 ◽  
Vol 446-447 ◽  
pp. 168-171
Author(s):  
Hong Fei Liu ◽  
Xin Min Min ◽  
Hai Xia Yang
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Transition Metal Ions ◽  
Basis Sets ◽  
Functional Theory ◽  
Representative System ◽  
Energy Surfaces ◽  
Ground Potential

The decarbonylation of acetaldehyde assisted by Ni+2, which was selected as a representative system of transition metal ions assisted decarbonylation of acetaldehyde, has been investigated using density functional theory (B3LYP) in conjunction with the 6-31+G** basis sets in C,H,O atoms and Lanl2dz basis sets in Ni atom The geometries and energies of the reactants, intermediates, products and transition states relevant to the reaction were located on the triplet ground potential energy surfaces of [Ni, O, C2,H4]+2. Our calculations indicate the decarbonylation of acetaldehyde takes place through four steps, that is, encounter complexation, CC activation, aldehyde H-shift and nonreactive dissociation, it is that CC activation by Ni+2that lead to the decarbonylation of acetaldehyde.

Planar tetracoordinate carbons with a double bond in CAl3E clusters

2015 ◽  
Vol 17 (14) ◽  
pp. 8769-8775 ◽  
Author(s):  
Zhong-hua Cui ◽  
Yi-hong Ding ◽  
José Luis Cabellos ◽  
Edison Osorio ◽  
Rafael Islas ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Double Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Functional Theory ◽  
High Level ◽  
Energy Surfaces

The potential energy surfaces of a series of clusters with the formula CAl3E (E = P, As, Sb, Bi) are systematically explored using density functional theory and high level ab initio calculations.

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