Ab initio calculations of potential energy curves of Hg2 and TlHg

1984 ◽  
Vol 81 (4) ◽  
pp. 1872-1881 ◽  
Author(s):  
Karen Calvert Celestino ◽  
Walter C. Ermler
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
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 RKR-потенциалы молекул -=SUP=-14-=/SUP=-N-=SUP=-16-=/SUP=-O, -=SUP=-16-=/SUP=-OH в основном электронном состоянии

2020 ◽  
Vol 128 (12) ◽  
pp. 1789
Author(s):  
Ю.Г. Борков ◽  
О.Н. Сулакшина ◽  
С.В. Козлов ◽  
Т.И. Величко
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rotational Transition ◽  
Potential Energy Curves ◽  
Global Processing ◽  
Energy Functions ◽  
Molecular Parameters ◽  
Potential Energy Functions

In this work, molecular parameters of the Dunham type, obtained from the global processing of the experimental vibrational-rotational and rotational transition frequencies of ^{14}N^{16}O and ^{16}OH molecules, were used to construct the RKR potential energy curves. Pointwise defined potentials were approximated by the expansions in variable z_{S}=(r-r_{e})/r. Ab initio calculations of the potential energy functions of these molecules were carried out using the MOLPRO program. Comparisons of the obtained results with those known from the literature are given.

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