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, spectroscopic constants, and vibrational energy levels of CS+(X2Σ+/A2Π)

2019 ◽  
Vol 118 (2) ◽  
pp. e1597199
Author(s):  
Lulu Zhang ◽  
Daguang Yue ◽  
Juan Zhao ◽  
Yuzhi Song ◽  
Qingtian Meng
Keyword(s):  
Potential Energy ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Potential Energy Curves ◽  
Spectroscopic Constants ◽  
Vibrational Energy Levels

Vibration energy levels of the PH3, PH2D, and PHD2 molecules calculated from high order potential energy surface

2009 ◽  
Vol 130 (24) ◽  
pp. 244312 ◽  
Author(s):  
Andrei V. Nikitin ◽  
Filip Holka ◽  
Vladimir G. Tyuterev ◽  
Julien Fremont
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Energy Levels ◽  
High Order ◽  
Vibration Energy

Accurate theoretical study on the ground and first-excited states of Na2: potential energy curves, spectroscopic parameters, and vibrational energy levels

2016 ◽  
Vol 94 (12) ◽  
pp. 1259-1264 ◽  
Author(s):  
Lu-Lu Zhang ◽  
Yu-Zhi Song ◽  
Shou-Bao Gao ◽  
Ji-Hua Xu ◽  
Yong Zhou ◽  
...  
Keyword(s):  
Potential Energy ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Potential Energy Curves ◽  
Basis Set ◽  
Spectroscopic Parameters ◽  
Complete Basis Set ◽  
Internuclear Distances ◽  
Centrifugal Distortion Constants ◽  
Vibrational Energy Levels

Potential energy curves (PECs) for the ground and first-excited electronic states of Na2 are obtained by fitting the ab initio energies calculated at the MRCI(Q)/aug-cc-pVXZ (X = T, Q, 5) level of theory, which are subsequently extrapolated to the complete basis set limit. The relativistic effect and core–valence correlation are also considered. The PECs are accurate at both short and long internuclear distances with the root-mean-squared deviations being 0.72 cm−1 for Na2 [Formula: see text] and 0.36 cm−1 for Na2 [Formula: see text]. Utilizing the obtained PECs, we calculate the spectroscopic parameters, vibrational energy levels, classical turning points, inertial rotation, and centrifugal distortion constants, which are in good agreement with other theoretical and experimental work.

Calculation of Rotation–Vibration Energy Levels of the Water Molecule with Near-Experimental Accuracy Based on an ab Initio Potential Energy Surface

2013 ◽  
Vol 117 (39) ◽  
pp. 9633-9643 ◽  
Author(s):  
Oleg L. Polyansky ◽  
Roman I. Ovsyannikov ◽  
Aleksandra A. Kyuberis ◽  
Lorenzo Lodi ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Water Molecule ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Energy Levels ◽  
Vibration Energy ◽  
Experimental Accuracy

Potential energy curves of M(np 2P)⋅RG(2Π) excited states and M+⋅RG ground states (M=Li, Na; RG=He, Ne)

1994 ◽  
Vol 100 (11) ◽  
pp. 8212-8218 ◽  
Author(s):  
Solomon Bililign ◽  
Maciej Gutowski ◽  
Jack Simons ◽  
W. H. Breckenridge
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Ground States ◽  
Potential Energy Curves

scholarly journals Theoretical spectroscopic studies of potential energy curves and Fortran parabola for beryllium oxide molecule

2019 ◽  
Vol 11 (22) ◽  
pp. 93-101
Author(s):  
Marwa Waleed Mahmod
Keyword(s):  
Potential Energy ◽  
Electronic Transition ◽  
Ground States ◽  
Beryllium Oxide ◽  
Spectroscopic Studies ◽  
Experimental Results ◽  
Potential Energy Curves ◽  
Oxide Molecule

    Theoretical spectroscopic  studies of  beryllium oxide has been  carried out, potential energy curves for ground states X1Σ+ and exited states A1Π , B1Σ+ by using two functions Morse and  and Varshni compared with experimental results. The potentials of this molecule are agreement with experimental results. The Fortrat Parabola corrcponding to  and branches were determind in the range 1<J<20 for the (0-0) band. It was found that for electronic transition  A1Π- X1Σ+  the bands head lies in  branche of  Fortrat parabola and the bands degraded towards red region. For electronic transition B1Σ+ - A1Π Fortart parabola appeared the bands head lies in branche and the bands degraded toward violet region.      

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