The water trimer reaction OH + (H2O)3 → (H2O)2OH + H2O

2020 ◽  
Vol 22 (17) ◽  
pp. 9767-9774
Author(s):  
Aifang Gao ◽  
Guoliang Li ◽  
Bin Peng ◽  
Jared D. Weidman ◽  
Yaoming Xie ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gold Standard ◽  
Energy Surface ◽  
Basis Sets ◽  
Stationary Points ◽  
Water Trimer ◽  
Correlation Consistent

All important stationary points on the potential energy surface (PES) for the reaction OH + (H2O)3 → (H2O)2OH + H2O have been fully optimized using the “gold standard” CCSD(T) method with the large Dunning correlation-consistent cc-pVQZ basis sets.

The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface

2002 ◽  
Vol 107 (3) ◽  
pp. 147-153 ◽  
Author(s):  
Xavier Prat-Resina ◽  
Mireia Garcia-Viloca ◽  
Gerald Monard ◽  
Angels González-Lafont ◽  
José M. Lluch ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Stationary Points ◽  
Quantum Mechanical

scholarly journals Accurate global potential energy surface for the ground state of CH2+ by extrapolation to the complete basis set limit

RSC Advances ◽  
2018 ◽  
Vol 8 (25) ◽  
pp. 13635-13642 ◽  
Author(s):  
Lu Guo ◽  
Hongyu Ma ◽  
Lulu Zhang ◽  
Yuzhi Song ◽  
Yongqing Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Correlation Energy ◽  
Basis Set ◽  
Basis Sets ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

A full three-dimensional global potential energy surface is reported for the ground state of CH2+ by fitting accurate multireference configuration interaction energies calculated using aug-cc-pVQZ and aug-cc-pV5Z basis sets with extrapolation of the electron correlation energy to the complete basis set limit.

Potential energy surface stationary points and dynamics of the F−+ CH3I double inversion mechanism

2017 ◽  
Vol 19 (30) ◽  
pp. 20127-20136 ◽  
Author(s):  
Yong-Tao Ma ◽  
Xinyou Ma ◽  
Anyang Li ◽  
Hua Guo ◽  
Li Yang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Stationary Points ◽  
Direct Dynamics ◽  
Dynamics Simulations ◽  
Inversion Mechanism

Direct dynamics simulations were performed to study the SN2 double inversion mechanism SN2-DI, with retention of configuration, for the F−+ CH3I reaction.

scholarly journals On the development of a gold-standard potential energy surface for the OH− + CH3I reaction

2020 ◽  
Vol 22 (7) ◽  
pp. 3775-3778 ◽  
Author(s):  
Domonkos A. Tasi ◽  
Tibor Győri ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gold Standard ◽  
Energy Surface ◽  
Transfer Reactions ◽  
Standard Potential ◽  
Proton Transfer Reactions

We develop the first accurate full-dimensional ab initio PES for the OH− + CH3I SN2 and proton-transfer reactions treating the failure of CCSD(T) at certain geometries.

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