Autoionising states of He22+: adiabatic potential energy curves

1978 ◽  
Vol 11 (6) ◽  
pp. 955-963 ◽  
Author(s):  
S Hara ◽  
H Sato
Keyword(s):  
Potential Energy ◽  
Adiabatic Potential ◽  
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.

scholarly journals Electronic structure and rovibrational predissociation of the 21Π state in KLi

2018 ◽  
Vol 20 (27) ◽  
pp. 18663-18670
Author(s):  
P. Jasik ◽  
J. Kozicki ◽  
T. Kilich ◽  
J. E. Sienkiewicz ◽  
N. E. Henriksen
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Internuclear Distance ◽  
Adiabatic Potential ◽  
Potential Energy Curves ◽  
Time Propagation ◽  
Rovibrational States ◽  
Π State

Adiabatic potential energy curves of the 31Σ+, 33Σ+, 21Π and 23Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Lifetimes of the quasi-bound rovibrational states of the 21Π state were determined by explicit time propagation.

scholarly journals Electronic structure and time-dependent description of rotational predissociation of LiH

2017 ◽  
Vol 19 (30) ◽  
pp. 19777-19783 ◽  
Author(s):  
P. Jasik ◽  
J. E. Sienkiewicz ◽  
J. Domsta ◽  
N. E. Henriksen
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Adiabatic Potential ◽  
Time Dependent ◽  
Potential Energy Curves ◽  
First Time ◽  
Π State ◽  
Classical Experiment

The adiabatic potential energy curves of the LiH molecule have been calculated. By solving the TDSE, the classical experiment of Velasco on dissociation in the 1Π state has been explained for the first time in detail.

Semi-emprical non-adiabatic potential energy curves for hydrogen, deutirium, and their molecule-ions

1977 ◽  
Vol 55 (19) ◽  
pp. 3420-3424 ◽  
Author(s):  
Mary Kuriyan ◽  
Huw O. Pritchard
Keyword(s):  
Energy Level ◽  
Potential Energy ◽  
Energy Levels ◽  
Ground States ◽  
Adiabatic Potential ◽  
Potential Energy Curves ◽  
Vibration Energy ◽  
Effective Potentials ◽  
Deuterium Molecule ◽  
Potential Curves

Effective non-adiabatic potential curves were constructed for the ground states of the deuterium molecule and of the hydrogen and deuterium molecule-ions by scaling our empirical non-adiabatic coupling correction for hydrogen according to the approximate rules given by Bunker. These effective potentials were refined by the techniques we have described previously, and were then used to generate the rotation–vibration energy-level spectra for H2+ and D2+; tables of these energy levels, which we consider to be the best available at the present time, are presented.

Potential energy curves of low-lying states of HNO

1979 ◽  
Vol 66 (3) ◽  
pp. 523-526 ◽  
Author(s):  
Okio Nomura ◽  
Suehiro Iwata
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves
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