scholarly journals EOMCC over excited state Hartree-Fock solutions (ESHF-EOMCC): An efficient approach for the entire ground state potential energy curves of higher-order bonds

AIP Advances ◽  
2015 ◽  
Vol 5 (8) ◽  
pp. 087140 ◽  
Author(s):  
Y. Sajeev
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Ground State ◽  
Higher Order ◽  
Potential Energy Curves ◽  
Efficient Approach ◽  
Hartree Fock ◽  
State Potential

Theoretical insight into the C–H and C–C scission mechanism of ethane on a tetrahedral Pt4subnanocluster

RSC Advances ◽  
2015 ◽  
Vol 5 (51) ◽  
pp. 40978-40988 ◽  
Author(s):  
Hong-Quan Fu ◽  
Ben-Fang Su ◽  
Hua-Qing Yang ◽  
Chang-Wei Hu
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Activation Mechanism ◽  
First Excited State ◽  
State Potential ◽  
Energy Surfaces ◽  
Theoretical Insight ◽  
Insight Into

The activation mechanism of C2H6on a Pt4cluster has been theoretically investigated in the ground state and the first excited state potential energy surfaces at the BPW91/Lanl2tz, aug-cc-pvtz//BPW91/Lanl2tz, 6-311++G(d, p) level.

Ab initio MC–SCF ground‐state potential energy curves for LiH−, NaH−, and CsH−

1978 ◽  
Vol 68 (4) ◽  
pp. 1942-1950 ◽  
Author(s):  
Arnold M. Karo ◽  
Maureen A. Gardner ◽  
John R. Hiskes
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Potential Energy Curves ◽  
State Potential
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