Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes

2021 ◽  
Vol 125 (36) ◽  
pp. 7778-7787
Author(s):  
Debarati Bhattacharya ◽  
K. R. Shamasundar ◽  
Agapi Emmanouilidou
Keyword(s):  
Potential Energy ◽  
Molecular Nitrogen ◽  
Potential Energy Curves

scholarly journals Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes

2021 ◽  
Author(s):  
Debarati Bhattacharya ◽  
K. R. Shamasundar ◽  
Agapi Emmanouilidou
Keyword(s):  
Potential Energy ◽  
Energy State ◽  
Molecular Nitrogen ◽  
Optimization Method ◽  
Potential Energy Curves ◽  
Energy Curve ◽  
Optimization Scheme ◽  
General Applicability ◽  
Nuclear Dynamics ◽  
Self Consistent Field

<p>Our manuscript, presents the computation of potential energy curves of all possible singly and doubly ionized states of molecular nitrogen. Accurate representation of the potential energy curves of ionized states of N<sub>2</sub> is essential to explicitly treat coupled electron-nuclear dynamics. In this work, we compute the potential energy curves of the valence as well as the core and inner valence singly and doubly ionized states of N<sub>2</sub>. These curves pave way to study the interplay between photoionization and Auger spectra when molecular nitrogen interacts with free electron lasers.</p><p>Computation of inner valence or core ionized potential energy curve is not trivial due to the well-known problem of variational collapse of the wavefunction to the lowest energy state. We circumvent this problem by implementing a two-step optimization scheme within the multi-configurational self-consistent field approach. Such a two-step optimization scheme has been previously implemented to compute potential energy curves of core ionized states of di-atomic molecules with one hole. Herein, we show the general applicability of this two-step optimization method by computing potential energy curves of both singly and doubly ionized states of N<sub>2 </sub>with valence and core holes. Calculation of potential energy curves for core ionized polyatomic systems are scarce. Moreover, our approach is system independent and can be easily extended to calculate multiple-core ionized states. To the best of our knowledge, this is the first calculation of potential energy curves for doubly ionized states of a diatomic molecule<sub> </sub>with two core (or inner valence) holes.</p>

scholarly journals Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes

2021 ◽  
Author(s):  
Debarati Bhattacharya ◽  
K. R. Shamasundar ◽  
Agapi Emmanouilidou
Keyword(s):  
Potential Energy ◽  
Energy State ◽  
Molecular Nitrogen ◽  
Optimization Method ◽  
Potential Energy Curves ◽  
Energy Curve ◽  
Optimization Scheme ◽  
General Applicability ◽  
Nuclear Dynamics ◽  
Self Consistent Field

<p>Our manuscript, presents the computation of potential energy curves of all possible singly and doubly ionized states of molecular nitrogen. Accurate representation of the potential energy curves of ionized states of N<sub>2</sub> is essential to explicitly treat coupled electron-nuclear dynamics. In this work, we compute the potential energy curves of the valence as well as the core and inner valence singly and doubly ionized states of N<sub>2</sub>. These curves pave way to study the interplay between photoionization and Auger spectra when molecular nitrogen interacts with free electron lasers.</p><p>Computation of inner valence or core ionized potential energy curve is not trivial due to the well-known problem of variational collapse of the wavefunction to the lowest energy state. We circumvent this problem by implementing a two-step optimization scheme within the multi-configurational self-consistent field approach. Such a two-step optimization scheme has been previously implemented to compute potential energy curves of core ionized states of di-atomic molecules with one hole. Herein, we show the general applicability of this two-step optimization method by computing potential energy curves of both singly and doubly ionized states of N<sub>2 </sub>with valence and core holes. Calculation of potential energy curves for core ionized polyatomic systems are scarce. Moreover, our approach is system independent and can be easily extended to calculate multiple-core ionized states. To the best of our knowledge, this is the first calculation of potential energy curves for doubly ionized states of a diatomic molecule<sub> </sub>with two core (or inner valence) holes.</p>

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

Potential energy curves of B(3π0+) and Y(O+) states of IBr

1976 ◽  
Vol 9 (12) ◽  
pp. 2091-2096 ◽  
Author(s):  
B Couillaud ◽  
A Ducasse ◽  
L Garrido ◽  
F Joly
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves

AN INVESTIGATION ON SHAPE EVOLUTION OF Ti ISOTOPES WITH HARTREE–FOCK–BOGOLIUBOV THEORY

2012 ◽  
Vol 27 (28) ◽  
pp. 1250162 ◽  
Author(s):  
TUNCAY BAYRAM
Keyword(s):  
Potential Energy ◽  
Single Particle ◽  
Potential Energy Curves ◽  
Shape Evolution ◽  
Shape Transition ◽  
Hartree Fock ◽  
Bogoliubov Theory ◽  
Unstable Nuclei

Constrained Hartree–Fock–Bogoliubov theory with SLy4 and SLy5 Skyrme forces is used to investigate the shape transition between spherical and γ-unstable nuclei in 38–66 Ti . By examining potential energy curves and neutron single-particle levels of even–even Ti isotopes, 46,52,60 Ti are suggested as possible candidates of the nuclei with E(5) symmetry.

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