Off-nucleus isotropic magnetic shielding (σiso(r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σiso(r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σiso(r) responses along each bond of FD were examined. Also, a σiso(r) 2D-scan was performed to obtain σiso(r) behavior at vertical heights of 0–1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques for evaluating 2D σiso(r) cross-sections are also included. Our findings showed that bonds in cyclic and acyclic parts of FD are dissimilar. Unlike the C−O bond of furanyl, the C=O bond of the formyl group is magnetically different. C−C and C−H bonds in furanyl are found similar to those in aromatic rings. A unique σiso(r) trend was observed for the C2−C6 bond during FD isomerization. Based on NICS(0-2 Å) values, the degree of aromaticity follows the order of cis FD
The ground state proton, neutron, and matter density distributions and corresponding root-mean-square (rms) of P19PC exotic nucleus are studied in terms of two-frequency shell model (TFSM) approach. The single-particle wave functions of harmonic-oscillator (HO) potential are used with two different oscillator parameters bRcoreR and bRhaloR. According to this model, the core nucleons of P18PC nucleus are assumed to move in the model space of spsdpf. The shell model calculations are carried out for core nucleons with w)20(+ truncations using the realistic WBP
interaction. The outer (halo) neutron in P
19
PC is assumed to move in the pure 2sR1/2R-
orbit. The halo structure in P
19
PC is confirmed with 2sR1/2R-dominant c
The two-frequency shell model approach is used to calculate the
ground state matter density distribution and the corresponding root
mean square radii of the two-proton17Ne halo nucleus with the
assumption that the model space of 15O core nucleus differ from the
model space of extra two loosely bound valence protons. Two
different size parameters bcore and bhalo of the single particle wave
functions of the harmonic oscillator potential are used. The
calculations are carried out for different configurations of the outer
halo protons in 17Ne nucleus and the structure of this halo nucleus
shows that the dominant configuration when the two halo protons in
the 1d5/2 orbi
Inelastic electron scattering have been studied for (3.68 )
2
1
2
3
MeV
,
(7.55 )
2
1
2
5
MeV
(15.11 )
2
3
2
3
MeV
states in the 13C nucleus. 4He is considered as an inert core with
nine nucleons out of it (the model space of nucleus). Form factors are calculated by
using Cohen-Kurath interaction for 1p-shell model space with Modified Surface
Delta Interaction (MSDI) as a residual interaction for higher configuration. The
study of core-polarization effects on the form factors is based on microscopic
theory, which combines shell model wave functions and configurations with higher
energy as the first order perturbation. The radial wave functions
The eaction of 2 4 .6-trihydroxyactophenonemonohydra1e with
l hydr.azine monohydrate was realized ti·nder reflu.(( in methanol and i:l.
Jew drops of glacial acetic acid we.re added to give lhe'(int rmediate)
2-(1hydr pno-ctbyt)-benzcne-·1.3.5-r:Qql, which reacted wittl
saEcy.laldehyde. jn methm)ql to gjy;e 'a new :tyRe CNzOi) Ligand (H:flL]
f(2-{1-[(2-=bydroxy-bertzylide·ne)-bydrazqoo,J-e·thy.1}bcnze·neJ ;3·,5
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Internal conversion coefficients (ICC) and electron–positron pair conversion coefficients (PCC) for multipole transition of the core nucleus 88Sr have been calculated theoretically. The calculation is based on the relativistic Dirac–Fock (DF) solutions using the so called ‘‘Frozen Orbital’’ approximation, takes into account the effect of atomic vacancies created in the conversion process, covering a transition energies of 1–5000 keV. A large number of points were used to minimize any errors due to mesh-size effects. The internal conversion coefficients display a smooth monotonic dependence on transition energy, multipolarity and atomic shell. Comparing the values of PCC to ICC, it is interesting to note, that the energy dep
... Show MoreThe transverse electron scattering form factors have been studied for low –lying excited states of 7Li nucleus. These states are specified by J? T= (0.478MeV), (4.63MeV) and (6.68MeV). The transitions to these states are taking place by both isoscalar and isovector components. These form factors have been analyzed in the framework of the multi-nucleon configuration mixing of harmonic oscillator shell model with size parameter brms=1.74fm. The universal two-body of Cohen-Kurath is used to generate the 1p-shell wave functions. The core polarization effects are included in the calculations through effective g-factors and resolved many discrepancies with experiments. A higher configuration effect outside the 1p-shell model space, such
... Show MoreInelastic longitudinal electron scattering form factors to 2+ and 4+ states in 65Cu nucleus has been calculated in the (2p3/2 1f 5/2 2p1/2) shell model space with the F5PVH effective interaction. The harmonic oscillator potential has been applied to calculate the wave functions of radial single-particle matrix elements. Two shell model codes, CP and NUSHELL are used to obtain results. The form factor of inelastic electron scattering to 1/21−, 1/22−, 3/22−, 3/23−, 5/21−, 5/22− and 7/2- states and finding the transition probabilities B (C2) (in units of e2 fm4) for these transitions and B (C4) (in units of e2 fm8) for the transition 7/2-, and comparing them with experimental data. Both the form factors and reduced transition pr
... Show MoreIn this paper, the single scatter model for gamma backscatter densitometer has been used to investigate the materials of Halley’s nucleus. Monte Carlo simulation tool is used for the evaluation and calibration of gamma backscatter densitometer; and also used to calculate the bulk density. A set of parameters effecting detected count rate of γ – ray backscattering, mainly the source energy, the source – detector separation (sonde length), density and composition, were calculated.
Results obtained with the present method are compared with experimental data and the computed data may be considered entirely satisfactory.