Structure and electronic properties of substitutionally doped Cycloheptane molecule using DFT

AbstractA density functional theory (DFT) has been carried out of the calculation molecular structure of Cycloheptane molecule (C7H14) with Gaussian 09 and Gaussian view 5.08 programs. The effects of the substitution Silicon atom in place of the Carbon atom and substituting the one Hydrogen atom by one hydroxyl (OH) were performed using DFT at B3LYP level with CC-PVDZ basis set. The optimized structure, ionization potential, electron affinity, energy gap, electronegativity, total energies, force constant, reduces mass, Raman spectral, electrostatic potential surface and electron density surface were calculated. The results showed decrease in energy gaps, increases in the electron affinity, and discusses the effect of the substitution for all properties

Description of energy levels and decay properties in 158Gd nucleus

In this paper, IBM-1 and IBM-2 with a SU(3) limit are used to describe the 158Gd isotope. The calculations of energy levels in the ground state, beta-, and gamma-bands are made up, which account for 15 energy levels. However, we found that the energy states of the same spin of the beta- and vibrational bands become degenerate states. In breaking the SU(3) dynamical symmetry by introducing a value of pairing interaction, the degeneracy is lifted and the energy levels are brought up to the same order as the experimental ones

Determination of the 108-112Pd isotopes identity using interacting boson model

Energy levels, B(E2) transition probabilities and potential energy surface for palladium isotopes with proton number Z = 46 and neutron numbers (n) between 62 and 66 have been calculated through the interacting boson model. The set of parameters used in these calculations are the best approximation that has been carried out so far. The ratio of the excitation energies of the first 4+1 and the first 2+1 excited states, R = E4+1/E2+1, is also calculated and an achievable degree of agreement has been investigated in O(6) symmetry for 108-112Pd nuclei. The comparison between the calculated energy levels and the transition probabilities B(E2) with those of the experimental show that it is a good agreement. The contour plot of the potential energy surfaces shows all nuclei of interests are deformed and have γ-unstable-like characters

A study on the ground states structure of even-even ¹⁰⁴⁻¹⁰⁶Ru isotopes

In this paper, even-even ¹⁰⁴⁻¹⁰⁶Ru isotopes have been studied the ground state bands using Matlab computer code (IBM-1.Mat). We apply the interacting boson model-1 (IBM-1) formula for O(6) symmetry in Ru isotopes with neutron N = 60, 62. The theoretical energy levels up to spin-parity 12⁺ have been obtained for ¹⁰⁴⁻¹⁰⁶Ru isotopes. The yrast states, gamma band, beta band, and B(E2) values are calculated for these nuclei. The published experimental and calculated R4/2 values indicate that the even-even ¹⁰⁴⁻¹⁰⁶Ru isotopes have O(6) dynamic symmetry. The present results have been compared to the published experimental data and are found good harmony with each other. The outcome of our investigation of the potential energy surfaces (PES) of both isotopes belonging to O(6) character.Використовуючи Matlab комп’ютерний код (IBM-1.Mat), досліджені полоси основних станів парно-парних ізотопів ¹⁰⁴⁻¹⁰⁶Ru. Ми застосували формулу моделі-1 взаємодіючих бозонів (IBM-1) для O(6) симетрії Ru-ізотопів для N=60, 62 нейтронів. Теоретичні значення енергетичних рівнів до значень спін-парності 12⁺ були отримані для ізотопів ¹⁰⁴⁻¹⁰⁶Ru. Для цих ядер обчислені yrast-стани, γ-смуги, β-смуги та B(E2)-величини. Опубліковані експериментальні та розрахункові величини R4/2 показують, що парно-парні ізотопи ¹⁰⁴⁻¹⁰⁶Ru мають O(6) динамічну симетрію. Ці розрахунки порівнювалися з опублікованими даними експериментальних досліджень, і знайдено добре узгодження між ними. Наші дослідження поверхні потенціальної енергії (ППЕ) вказують на O(6) характер обох ізотопів.Используя Matlab компьютерный код (IBM-1.Mat), исследовались полосы основных состояний четно-четных изотопов ¹⁰⁴⁻¹⁰⁶Ru. Мы применили формулу модели-1 взаимодействующих бозонов (IBM-1) для O(6) симметрии Ru-изотопов для N=60, 62 нейтронов. Теоретические значения энергетических уровней до значений спин-четности 12⁺ были получены для изотопов ¹⁰⁴⁻¹⁰⁶Ru. Для этих ядер вычислены yrast-состояния, γ-полосы, β-полосы и B(E2)-величины. Опубликованные экспериментальные и расчетные величины R4/2 показывают, что четно-четные изотопы ¹⁰⁴⁻¹⁰⁶Ru имеют O(6) динамическую симметрию. Эти результаты сравнивались с опубликованными данными экспериментальных исследований, и найдено хорошее согласие между ними. Наши исследования поверхности потенциальной энергии (ППЭ) указывают на O(6) характер обоих изотопов

Inelastic electric and magnetic electron scattering form factors of 24Mg nucleus: Role of g factors

The electric and magnetic transitions in the 24Mg nucleus are studied based on the calculations of the longitudinal and the transverse electron scattering form factors. The universal sd-shell model Hamiltonian (USDA) is used for calculations. The wave functions of radial single-particle matrix elements are calculated using the Skyrme potential. For the longitudinal form factors, a good agreement is obtained between the calculations and the experimental data. For the transverse form factors, the effective g factors are made as adjustable parameters in order to describe the experimental data

Nuclear physics Electric reduced transition probabilities of 186W^{186}\text{W} and 186Os^{186}\text{Os} isobars through the interacting boson model-I

In this study, we applied the Interacting Boson Model (IBM-I) to compute the electric reduced transition probabilities B(E2)$\downarrow$ of even-even neutron rich $^{186}\text{W}$ and $^{186}\text{Os}$ isobars. The ratio $R_{4/2} = E(4_{1}^{+}) / E(2_{1}^{+})$ has also been calculated for those isobars and the SU(3) symmetry for those isobars has been reported. $E(4_{1}^{+})$ and $E(2_{1}^{+})$ indicate the energy level of $4_{1}^{+}$ and $2_{1}^{+}$, respectively. We have described the strength of B(E2) in W.u. for $^{186}\text{W}$ and $^{186}\text{Os}$ isobars of some of the low-lying quadrupole collective states in contrast to obtainable measured data. The electric reduced transition probabilities B(E2)$\downarrow$ from yrast state gamma transition from $12_1^{+} \rightarrow 10_1^{+}$, $10_1^{+} \rightarrow 8_1^{+}$, $8_1^{+} \rightarrow 6_1^{+}$, $6_1^{+} \rightarrow 4_1^{+}$, $4_1^{+} \rightarrow 2_1^{+}$ and $2_1^{+} \rightarrow 0_1^{+}$ and other bands states and B(E2) ratio of $^{186}\text{W}$ and $^{186}\text{Os}$ isobars have been compared with obtainable measured data and other previous studies. Also calculated were the systematic strength of B(E2), intrinsic quadrupole moments, and deformation parameters of even-even $^{186}\text{W}$ and $^{186}\text{Os}$ isobars. The data from these calculations are in good matching with the obtainable measured data. The IBM-I model for the strength of B(E2) has been systematically deduced in SU(3) limit for a few yrasts states transitions in $^{186}\text{W}$ and $^{186}\text{Os}$ isobars