scholarly journals Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

2009 ◽  
Vol 5 (10) ◽  
pp. 2702-2716 ◽  
Author(s):  
Alessandro Cembran ◽  
Lingchun Song ◽  
Yirong Mo ◽  
Jiali Gao
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Valence Bond ◽  
Functional Theory ◽  
Valence Bond Theory ◽  
Bond Theory ◽  
Reactive Potential ◽  
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.

scholarly journals Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

2013 ◽  
Vol 9 (9) ◽  
pp. 3917-3932 ◽  
Author(s):  
Miquel Huix-Rotllant ◽  
Michael Filatov ◽  
Samer Gozem ◽  
Igor Schapiro ◽  
Massimo Olivucci ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory ◽  
State Potential ◽  
Retinal Chromophore ◽  
Energy Surfaces

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

2014 ◽  
Vol 10 (8) ◽  
pp. 3074-3084 ◽  
Author(s):  
Samer Gozem ◽  
Federico Melaccio ◽  
Alessio Valentini ◽  
Michael Filatov ◽  
Miquel Huix-Rotllant ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Equation Of Motion ◽  
Conical Intersection ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Energy Surfaces

scholarly journals Nonadiabatic potential-energy surfaces by constrained density-functional theory

2007 ◽  
Vol 75 (11) ◽  
Author(s):  
Jörg Behler ◽  
Bernard Delley ◽  
Karsten Reuter ◽  
Matthias Scheffler
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Surfaces
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