Electronic structure of the radicals NF and NCI. II. Potential energy curves for NCI

1986 ◽  
Vol 104 (1) ◽  
pp. 29-39 ◽  
Author(s):  
Marc Bettendorff ◽  
Sigrid D. Peyerimhoff
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Potential Energy Curves

Exploring the electronic states of the hydroxyl dication OH2+: thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes

2021 ◽  
Author(s):  
Gabriel Fernando de Melo ◽  
Klaus Franzreb ◽  
Fernando R. Ornellas
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Potential Energy ◽  
Electronic States ◽  
Emission Spectra ◽  
Potential Energy Curves ◽  
Structure Approach ◽  
Transfer Processes ◽  
Stability Bound ◽  
Highly Correlated

Accurate potential energy curves were constructed for a manifold of electronic states of the hydroxyl dication using a highly correlated electronic structure approach (SA-CASSCF/ MRCI+Q/aug-cc-pV5Z). The existence of a bound...

scholarly journals Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations

2021 ◽  
Author(s):  
Johann V. Pototschnig ◽  
Kenneth G. Dyall ◽  
Lucas Visscher ◽  
André Severo Pereira Gomes
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Electronic Spectra ◽  
Electronic Structure Calculations ◽  
Potential Energy Curves ◽  
Electronic Structure Methods ◽  
Structure Calculations ◽  
Ytterbium Fluoride

Potential energy curves for the YbF obtained by relativistic electronic structure methods are presented. Due to the difficulties of describing this system separate computations for open and closed f-shells were necessary.

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.

Potential Energy Curves and Electronic Structure of Copper Nitrides CuN and CuN+Versus CuO and CuO+

1999 ◽  
Vol 194 (1) ◽  
pp. 8-16 ◽  
Author(s):  
A. Daoudi ◽  
A. Touimi Benjelloun ◽  
J.P. Flament ◽  
G. Berthier
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Potential Energy Curves

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.

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