scholarly journals Spin?Parity Combinations in 32S

1973 ◽  
Vol 26 (6) ◽  
pp. 747 ◽  
Author(s):  
PR Gardner ◽  
DC Kean ◽  
RH Spear ◽  
AM Baxter ◽  
RAI Bell ◽  
...  
Keyword(s):  
Solid State ◽  
Excitation Energy ◽  
Negative Parity ◽  
Excitation Energies ◽  
Spin Parity ◽  
Magnetic Analysis ◽  
Parity Level ◽  
Natural Parity

Inelastically scattered IX-particles from the reaction 32S(IX, 1X')32S have been studied with solid state counters at extreme backward angles in order to determine spin-parity combinations for levels in 32S at excitation energies Ex up to 7 �15 MeV. The results confirm the well-established spin and parity values, show that the 5� 798 MeV spin 1 state has negative parity, and provide narrow limits for the possible spin and parity values of the 6'410,6' 666,6' 762, and 6� 854 MeV levels. A previously unreported natural parity level was found at Ex = 6�58 MeV. Magnetic analysis of the reaction 32S(p, p')32S confirmed the existence of this level and established its excitation energy as 6�581�0�003 MeV. Particle-y-ray coincidence studies showed that this level decays predominantly by y-ray transitions to the 2�23 MeV 2 + state.

Spin–Parity Combinations in 18O

1971 ◽  
Vol 49 (20) ◽  
pp. 2589-2598 ◽  
Author(s):  
R. W. Ollerhead ◽  
G. F. R. Allen ◽  
A. M. Baxter ◽  
J. A. Kuehner
Keyword(s):  
Negative Parity ◽  
Alpha Particles ◽  
Energy Spectra ◽  
Excitation Energies ◽  
Spin Parity ◽  
Unnatural Parity ◽  
Parity Band ◽  
Natural Parity ◽  
Negative Parity Band

Detection of inelastically scattered alpha particles near 180° from the reaction 18O(α,α′)18O has been used to identify natural parity levels in 18O. Energy spectra were recorded for 13 incident energies from 20.0 to 23.4 MeV. Levels at 4.45, 5.09, and 5.25 MeV have been identified as having natural parity, confirming earlier assignments of 1−, 3−, and 2+, respectively. Levels at 5.37 and 5.52 MeV have been identified as having unnatural parity leading to definite assignments of 3+ and 2−, respectively. The spin and parity of the 6.18 MeV level has been restricted to 1− or 2+. Other levels at higher excitation energies have been assigned natural parity, and the implications with regard to the identification of a negative parity band in 18O are discussed.

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.

scholarly journals Synthesis of Bimetallic Uranium and Neptunium Complexes of a Binucleating Macrocycle and Determination of the Solid-State Structure by Magnetic Analysis

2010 ◽  
Vol 49 (12) ◽  
pp. 5341-5343 ◽  
Author(s):  
Polly L. Arnold ◽  
Natalie A. Potter (née Jones) ◽  
Nicola Magnani ◽  
Christos Apostolidis ◽  
Jean-Christophe Griveau ◽  
...  
Keyword(s):  
Solid State ◽  
State Structure ◽  
Solid State Structure ◽  
Magnetic Analysis

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>

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.

Effects of Sm3+ Doping on the Photoluminescence Properties of Ca9Eu1-xSmx(VO4)7 Red-Emitting Phosphors

2012 ◽  
Vol 512-515 ◽  
pp. 1488-1493 ◽  
Author(s):  
Li Hong Liu ◽  
Rong Jun Xie ◽  
Xu Dong Sun ◽  
Qing Huang ◽  
Naoto Hirosaki
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Excitation Energy ◽  
Solid State Reaction ◽  
Emission Intensity ◽  
Solid State Reaction Method ◽  
Photoluminescence Properties ◽  
Reaction Method ◽  
White Leds ◽  
Uv Led

This paper reports the photoluminescence properties of Ca9Eu1-xSmx(VO4)7 (x=0.2-0.4) synthesized at 1250 oC in air for 12 h using traditional solid-state reaction method. With the increase of Sm3+ substitution amount, purity Ca9Eu1-xSmx(VO4)7 phase was obtained even when the Eu3+ ions were totally substituted by Sm3+. The experimental results showed that when Sm3+ was codoped with Eu3+ into Ca9Eu1-xSmx(VO4)7 crystal structure, Sm3+ would act as a sensitizer and transfer the excitation energy to Eu3+ ions and finally enhance the emission intensity of Ca9Eu1-xSmx(VO4)7 under 405 nm excitation, which leads to more favorite of this kind of phosphor used in UV LED based white LEDs.

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