SHAPE EVOLUTION OF 96ZR AND 96MО WITH EXCITATION ENERGY INCREASE

2019 ◽  
pp. 37-41
Author(s):  
M.A. Mardyban ◽  
D.A. Sazonov ◽  
E.A. Kolganova ◽  
R.V. Jolos
Keyword(s):  
Potential Energy ◽  
Excitation Energy ◽  
Transition Probabilities ◽  
Collective Excitations ◽  
Nuclear Model ◽  
Shape Evolution ◽  
Energy Increase ◽  
Excitation Energies ◽  
Satisfactory Description

The observed properties of the low-lying collective excitations of 96Zr and 96Mo are investigated in the framework of the collective quadrupole nuclear model with the Bohr Hamiltonian, whose potential energy has two minima – spherical and deformed. Satisfactory description of the excitation energies and E2 transition probabilities is obtained. It is shown that in the case of 96Zr both minima are sufficiently deep. However, in the case of 96Mo a deformed minimum is only outlined.

scholarly journals COLLECTIVE EXCITATIONS OF TRANSACTINIDE NUCLEI IN A SELF-CONSISTENT MEAN FIELD THEORY

2008 ◽  
Vol 17 (01) ◽  
pp. 160-167 ◽  
Author(s):  
L. PRÓCHNIAK
Keyword(s):  
Field Theory ◽  
Experimental Data ◽  
Potential Energy ◽  
Reasonable Agreement ◽  
Transition Probabilities ◽  
Mean Field Theory ◽  
Mean Field ◽  
Collective Excitations ◽  
Self Consistent ◽  
Collective States

We applied the ATDHFB approach for study of properties of collective quadrupole states in several transactinide nuclei: 238 U , 240 Pu , 242 Pu , 246 Cm , 248 Cm , 250 Cf and 252 Cf . Calculated energies and B(E2) transition probabilities are in a reasonable agreement with experimental data. We present also results concerning superdeformed collective states in the second minimum of potential energy of the 240 Pu nucleus.

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.

Modification of HAM/3 excitation energies for ΠΠ* transitions of linear molecules

1980 ◽  
Vol 58 (16) ◽  
pp. 1687-1690 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Excitation Energy ◽  
Explicit Expression ◽  
Excited States ◽  
Configuration Interaction ◽  
Excitation Energies ◽  
Carbon Suboxide ◽  
Numerical Examples ◽  
Energy Correction ◽  
Linear Molecules ◽  
Configuration Interaction Calculations

The excitation energies calculated by the HAM/3 procedure for ΠΠ* transitions in linear molecules can be internally inconsistent by as much as ± 0.6 eV. In the recent study by Åsbrink etal., the problem was avoided by adopting Recknagel's expressions and requiring the proper average ΠΠ* excitation energy. In this paper, we trace the small inconsistency back to its origin in HAM/3 theory and derive the analytical expression for the energy correction as well as Recknagel's formulas. Numerical examples studied include all seven linear molecules investigated by Åsbrink etal. The explicit expression for the correction enables us to perform meaningful configuration-interaction calculations on the excited states, as illustrated by the carbon suboxide molecule.

THEORETICAL TRANSITION PROBABILITIES FOR THE $\tilde{A}^{2}A_{1} -\tilde{X}^{2}B_{1}$ SYSTEM OF H2O+ AND D2O+ AND RELATED FRANCK–CONDON FACTORS BASED ON GLOBAL POTENTIAL ENERGY SURFACES

2005 ◽  
Vol 04 (01) ◽  
pp. 225-245 ◽  
Author(s):  
IKUO TOKUE ◽  
KATSUYOSHI YAMASAKI ◽  
SATOSHI MINAMINO ◽  
SHINKOH NANBU
Keyword(s):  
Potential Energy ◽  
Photoelectron Spectroscopy ◽  
Potential Energy Surfaces ◽  
Least Squares Method ◽  
Transition Probabilities ◽  
Three Dimensional ◽  
Equilibrium Geometry ◽  
Condon Factors ◽  
Energy Surfaces ◽  
Franck Condon

To elucidate the ionization dynamics, in particular the vibrational distribution, of H 2 O +(Ã) produced by photoionization and the Penning ionization of H 2 O and D 2 O with He *(2 3S) atoms, Franck–Condon factors (FCFs) were given for the [Formula: see text] ionization, and the transition probabilities were presented for the [Formula: see text] emission. The FCFs were obtained by quantum vibrational calculations using the three-dimensional potential energy surfaces (PESs) of [Formula: see text] and [Formula: see text] electronic states. The global PESs were determined by the multi-reference configuration interaction calculations with the Davidson correction and the interpolant moving least squares method combined with the Shepard interpolation. The obtained FCFs exhibit that the [Formula: see text] state primarily populates the vibrational ground state, as its equilibrium geometry is almost equal to that of [Formula: see text], while the bending mode (ν2) is strongly enhanced for the H 2 O +(Ã) state; the maximums in the population of H 2 O + and D 2 O + are approximately v2 = 11–12 and 15–17, respectively. These results are consistent with the distributions observed by photoelectron spectroscopy. Transition probabilities for the [Formula: see text] system of H 2 O + and D 2 O + show that the bending progressions consist primarily of the [Formula: see text] emission, with combination bands from the (1, v′2 = 4–8, 0) level being next most important.

scholarly journals Predicting the UV–vis spectra of oxazine dyes

2011 ◽  
Vol 7 ◽  
pp. 432-441 ◽  
Author(s):  
Scott Fleming ◽  
Andrew Mills ◽  
Tell Tuttle
Keyword(s):  
Excitation Energy ◽  
Density Functional ◽  
Polarizable Continuum Model ◽  
Implicit Solvent ◽  
Continuum Approach ◽  
Excitation Energies ◽  
Functional Theory ◽  
Partial Charges ◽  
Td Dft ◽  
Polarizable Continuum

In the current work we have investigated the ability of time-dependent density functional theory (TD-DFT) to predict the absorption spectra of a series of oxazine dyes and the effect of solvent on the accuracy of these predictions. Based on the results of this study, it is clear that for the series of oxazine dyes an accurate prediction of the excitation energy requires the inclusion of solvent. Implicit solvent included via a polarizable continuum approach was found to be sufficient in reproducing the excitation energies accurately in the majority of cases. Moreover, we found that the SMD solvent model, which is dependent on the full electron density of the solute without partitioning into partial charges, gave more reliable results for our systems relative to the conductor-like polarizable continuum model (CPCM), as implemented in Gaussian 09. In all cases the inclusion of solvent reduces the error in the predicted excitation energy to <0.3 eV and in the majority of cases to <0.1 eV.

scholarly journals A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods

2020 ◽  
Author(s):  
Balázs Kozma ◽  
Attila Tajti ◽  
Baptiste Demoulin ◽  
Róbert Izsák ◽  
Marcel Nooijen ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excitation Energy ◽  
Systematic Investigation ◽  
Coupled Cluster ◽  
Excitation Energies ◽  
Chemical Methods ◽  
Valence States ◽  
Quantum Chemical Methods ◽  
Material Physics ◽  
Cluster Methods

There are numerous publications on benchmarking quantum chemistry methods for excited states. These studies rarely include Charge Transfer (CT) states although many interesting phenomena in e.g. biochemistry and material physics involve transfer of electron between fragments of the system. Therefore, it is timely to test the accuracy of quantum chemical methods for CT states, as well. In this study we first suggest a set benchmark systems consisting of dimers having low-energy CT states. On this set, the excitation energy has been calculated with coupled cluster methods including triple excitations (CC3, CCSDT-3, CCSD(T)(a)* ), as well as with methods including full or approximate doubles (CCSD, STEOM-CCSD, CC2, ADC(2), EOM-CCSD(2)). The results show that the popular CC2 and ADC(2) methods are much more inaccurate for CT states than for valence states. On the other hand, CCSD seems to have similar systematic overestimation of the excitation energies for both valence and CT states. Concerning triples methods, the new CCSD(T)(a)* method including non-iterative triple excitations preforms very well for all type of states, delivering essentially CCSDT quality results.<br>

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