Empirical potential energy surface and bending angle probability densities for the electronic ground state of HCO+

2018 ◽  
Vol 354 ◽  
pp. 71-82 ◽  
Author(s):  
Giulia Winterhoff ◽  
S.C. Galleguillos Kempf ◽  
Per Jensen ◽  
P.R. Bunker
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Electronic Ground State ◽  
Bending Angle ◽  
Empirical Potential ◽  
Probability Densities ◽  
Electronic Ground

DEVELOPMENT OF A THREE-DIMENSIONAL AB INITIO POTENTIAL ENERGY SURFACE FOR THE He–Cl2(X) SYSTEM AND ITS APPLICATION TO SOLVATION STRUCTURES IN THE HenCl2 CLUSTERS

2005 ◽  
Vol 04 (01) ◽  
pp. 197-207 ◽  
Author(s):  
TOSHIYUKI TAKAYANAGI ◽  
MOTOYUKI SHIGA ◽  
TETSUYA TAKETSUGU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Three Dimensional ◽  
Electronic Ground State ◽  
Basis Set ◽  
Electronically Excited ◽  
Electronic Ground

High-quality ab initio electronic structure calculations for the van der Waals interaction of He with Cl 2 in the electronic ground state have been carried out to develop a new three-dimensional potential energy surface for this system. The calculations were performed at the single and double excitation coupled-cluster level of theory with non-iterative perturbational treatment of triple excitations [CCSD(T)] with a very large basis set including an additional set of bond functions. The analytical potential surface developed were then used in the path-integral molecular dynamics calculations for the He n Cl 2 cluster, where quantum solvation structures of helium atoms in clusters were investigated. It has been found that the helium solvation structures are quite different between the electronic ground state and the electronically excited B 3Π state.

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