scholarly journals Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

2017 ◽  
Vol 115 (17-18) ◽  
pp. 2120-2134 ◽  
Author(s):  
Prashant Rai ◽  
Khachik Sargsyan ◽  
Habib Najm ◽  
Matthew R. Hermes ◽  
So Hirata
Keyword(s):  
Potential Energy ◽  
Green’S Function ◽  
Green's Function ◽  
Potential Energy Surfaces ◽  
Function Theory ◽  
Tensor Decomposition ◽  
Low Rank ◽  
Energy Surfaces ◽  
Grid Based

QUANTUM CHEMISTRY STUDY ON THE CLEAVAGE OF METHANOL CATALYZED BY HYDROXYL ZnO

2008 ◽  
Vol 07 (03) ◽  
pp. 357-365 ◽  
Author(s):  
LAI-CAI LI ◽  
YI-WEI WANG ◽  
XIN WANG ◽  
AN-MIN TIAN ◽  
NING-BEW WONG
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Previous Experiment ◽  
Function Theory ◽  
Transition States ◽  
Theoretical Models ◽  
Density Function Theory ◽  
Good Accordance ◽  
Energy Surfaces

The reaction mechanism of the decomposition of the methanol catalyzed by hydroxyl ZnO has been investigated by density function theory (DFT). The geometries of reactants, intermediates, transition states, and products on both doublet and quartet potential energy surfaces (PESs) have been fully optimized at the B3LYP/6-31G* level. The calculated results show that the reaction is slightly endothermic by 5.3 kJ/mol, which is in good accordance with the previous experiment. The energies and structures of the crossing points (CPs) between two PESs have been determined. The CP appears after the formation of transition states. The two theoretical models chosen to study the reaction mechanism were compared and discussed.

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