An ab initio study of the hydrogen chloride dimer: The potential energy surface and the characterization of the stationary points

1991 ◽  
Vol 149 (3) ◽  
pp. 299-309 ◽  
Author(s):  
Alfred Karpfen ◽  
P.R. Bunker ◽  
Per Jensen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Hydrogen Chloride ◽  
Energy Surface ◽  
Stationary Points ◽  
Ab Initio Study

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.

Electron Affinity of Hydrogen Peroxide and the [H2,O2]•-Potential Energy Surface. A Comparative DFT and ab Initio Study

1996 ◽  
Vol 100 (1) ◽  
pp. 100-110 ◽  
Author(s):  
Jan Hrušák ◽  
Heike Friedrichs ◽  
Helmut Schwarz ◽  
Holy Razafinjanahary ◽  
Henry Chermette
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electron Affinity ◽  
Energy Surface ◽  
Ab Initio Study

An ab initio study of the potential energy surface of methylamine dimer

2002 ◽  
Vol 586 (1-3) ◽  
pp. 225-234 ◽  
Author(s):  
Enrique M Cabaleiro-Lago ◽  
Jesús Rodrı́guez-Otero
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Ab Initio Study

Ab initio study of the potential energy surface of the reaction of ethylene with nitronium ion

1993 ◽  
Vol 58 (25) ◽  
pp. 7074-7078 ◽  
Author(s):  
Fernando Bernardi ◽  
Michael A. Robb ◽  
Ivan Rossi ◽  
Alessandro Venturini
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Ab Initio Study
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