Calculation of the vibrational levels of electronically excited argon-hydroxyl (A2.SIGMA.+) using a proposed potential energy surface and analytic discrete variable representations

1991 ◽  
Vol 95 (21) ◽  
pp. 8293-8299 ◽  
Author(s):  
Y. Guan ◽  
J. T. Muckerman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Discrete Variable ◽  
Vibrational Levels ◽  
Electronically Excited

scholarly journals Anab initiobased full-dimensional potential energy surface for OH + O2⇄ HO3and low-lying vibrational levels of HO3

2019 ◽  
Vol 21 (25) ◽  
pp. 13766-13775 ◽  
Author(s):  
Xixi Hu ◽  
Junxiang Zuo ◽  
Changjian Xie ◽  
Richard Dawes ◽  
Hua Guo ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Levels ◽  
Vibrational Energy Levels

A full-dimensional potential energy surface for HO3, including the HO + O2dissociation asymptote, is developed and rigorous quantum dynamics calculations based on this PES have been carried out to compute the vibrational energy levels of HO3.

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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