scholarly journals On the use of explicitly correlated treatment methods for the generation of accurate polyatomic –He/H2 interaction potential energy surfaces: The case of C3–He complex and generalization

2014 ◽  
Vol 141 (4) ◽  
pp. 044308 ◽  
Author(s):  
M. M. Al Mogren ◽  
O. Denis-Alpizar ◽  
D. Ben Abdallah ◽  
T. Stoecklin ◽  
P. Halvick ◽  
...  
Keyword(s):  
Potential Energy ◽  
Interaction Potential ◽  
Potential Energy Surfaces ◽  
Treatment Methods ◽  
Explicitly Correlated ◽  
Interaction Potential Energy ◽  
Energy Surfaces

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

2015 ◽  
Vol 113 (13-14) ◽  
pp. 1823-1833 ◽  
Author(s):  
Moumita Majumder ◽  
Samuel E. Hegger ◽  
Richard Dawes ◽  
Sergei Manzhos ◽  
Xiao-Gang Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Explicitly Correlated ◽  
Energy Surfaces

scholarly journals A benchmark ab initio study of the complex potential energy surfaces of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions

2021 ◽  
Author(s):  
Domonkos Attila Tasi ◽  
Csenge Tokaji ◽  
Gabor Czako
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Ab Initio Study ◽  
Explicitly Correlated ◽  
High Level ◽  
Energy Surfaces

We provide the first benchmark characterization of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions utilizing the high-level explicitly-correlated CCSD(T)-F12b method with the aug-cc-pVnZ [n = 2(D),...

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