An ab initio derived torsional potential energy surface for (H2O)3. I. Analytical representation and stationary points

1995 ◽  
Vol 103 (3) ◽  
pp. 1077-1084 ◽  
Author(s):  
Thomas Bürgi ◽  
Stephan Graf ◽  
Samuel Leutwyler ◽  
Wim Klopper
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Analytical Representation ◽  
Stationary Points ◽  
Torsional Potential

scholarly journals Desymmetrization in geometry optimization: application to an ab initio study of copper(I) hydration

2020 ◽  
Vol 92 (10) ◽  
pp. 1643-1654
Author(s):  
Cory C. Pye ◽  
Daniel C. M. Whynot ◽  
Christopher R. Corbeil ◽  
Darren J. W. Mercer
Keyword(s):  
Irreducible Representation ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Coordination Number ◽  
Energy Surface ◽  
Geometry Optimization ◽  
Symmetry Reduction ◽  
Stationary Points ◽  
Ab Initio Study

AbstractGroup theoretical arguments are used to find the subgroup corresponding to symmetry reduction along a particular irreducible representation of a group. The results are used to guide the search for stationary points on the potential energy surface of hydrated copper(I) ion at the HF/6-31G∗, HF/6-31+G∗, HF/6-311+G∗, MP2/6-31G∗, MP2/6-31+G∗, MP2/6-311+G∗, B3LYP/6-31G∗, B3LYP/6-31+G∗, and B3LYP/6-311+G∗ levels. The better levels give the most stable coordination number of two. The effect of desymmetrization on the Cu-O distances and stretching frequencies has been examined.

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