Potential Energy Curves for the Low-Lying Electronic States of K2+ from ab Initio Calculations with All Electrons Correlated

2017 ◽  
Vol 121 (7) ◽  
pp. 1480-1486 ◽  
Author(s):  
Patrycja Skupin ◽  
Monika Musiał ◽  
Stanisław A. Kucharski
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic States ◽  
Potential Energy Curves

Ab initio potential energy curves for the low‐lying electronic states of the argon excimer

1983 ◽  
Vol 79 (12) ◽  
pp. 6145-6149 ◽  
Author(s):  
J. H. Yates ◽  
W. C. Ermler ◽  
N. W. Winter ◽  
P. A. Christiansen ◽  
Y. S. Lee ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Electronic States ◽  
Potential Energy Curves

Ab-initio potential energy curves of valence and Rydberg electronic states of the PO radical

2014 ◽  
Vol 1049 ◽  
pp. 102-108 ◽  
Author(s):  
Safia Izzaouihda ◽  
Hassna Abou El Makarim ◽  
Najia Komiha ◽  
Souad Lahmar ◽  
Hassen Ghalila
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Electronic States ◽  
Potential Energy Curves

scholarly journals Vibronic Origin of the “SKEWED” Anticline Configuration of the Hydrogen Peroxide Molecule

2008 ◽  
Vol 3 (1) ◽  
pp. 105-111
Author(s):  
N. N. Gorinchoy ◽  
I. Ya. Ogurtsov ◽  
Ion Arsene
Keyword(s):  
Hydrogen Peroxide ◽  
Electronic Structure ◽  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Adiabatic Potential ◽  
Potential Energy Curves ◽  
High Symmetry ◽  
Analytical Expression ◽  
Peroxide Molecule

The vibronic origin of instability of the symmetrical forms (D¥ h, C2h and C2v) of the hydrogen peroxide molecule H2O2 was revealed using ab initio calculations of the electronic structure and the adiabatic potential energy curves. The vibronic constants in this approach were estimated by fitting of the ab initio calculated adiabatic potential in the vicinity of the high-symmetry nuclear configurations to its analytical expression. It was shown that the equilibrium “skewed” anticline shape of the C2 symmetry can be realized in two ways: D¥h ® C2v® C2 or D¥h ® C2h® C2 with the decreasing of the adiabatic potential energy at every step.

Ab initio MRCI + Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS +

2013 ◽  
Vol 22 (12) ◽  
pp. 123103 ◽  
Author(s):  
Rui Li ◽  
Chang-Li Wei ◽  
Qi-Xiang Sun ◽  
Er-Ping Sun ◽  
Ming-Xing Jin ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Electronic States ◽  
Potential Energy Curves ◽  
Spectroscopic Parameters
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