scholarly journals Multi-state pair-density functional theory

2020 ◽  
Vol 224 ◽  
pp. 348-372 ◽  
Author(s):  
Jie J. Bao ◽  
Chen Zhou ◽  
Zoltan Varga ◽  
Siriluk Kanchanakungwankul ◽  
Laura Gagliardi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Functional Theory ◽  
Pair Density ◽  
Specific Calculations ◽  
State Pair ◽  
Energy Surfaces ◽  
Correct Topology

Multi-state Pair-Density Functional Theory (MS-PDFT) gives the correct topology of interacting potential energy surfaces where state-specific calculations fail.

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.

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