Semiclassical and Quantum-Mechanical Formalism Applied in Calculating the Emission Intensity of the Atomic Hydrogen

The energy spectrum of the hydrogen atom has been applied in calculating the time rate of energy transitions between the quantum states of the atom. The formal basis of the approach has been provided by the quantum properties of energy and time deduced from the Joule-Lenz law. The rates of the energy transitions obtained in this way were compared with the quantum-mechanical probabilities of transitions calculated earlier by Bethe and Condon and Shortley for the same pairs of the quantum states.

Circular Scale of Time Applied in Classifying the Quantum-Mechanical Energy Terms Entering the Framework of the Schrodinger Perturbation Theory

The paper applies a one-to-one correspondence which exists between individual Schr?dinger perturbation terms and the diagrams obtained on a circular scale of time to whole sets of the Schr?dinger terms belonging to a definite perturbation order. In effect the diagram properties allowed us to derive the recurrence formulae giving the number of higher perturbative terms from the number of lower order terms. This recurrence formalism is based on a complementary property that any perturbation order N can be composed of two positive integer components Na , Nb combined into N in all possible ways. Another result concerns the degeneracy of the perturbative terms. This degeneracy is shown to be only twofold and the terms having it are easily detectable on the basis of a circular scale. An analysis of this type demonstrates that the degeneracy of the perturbative terms does not exist for very low perturbative orders. But when the perturbative order exceeds five, the number of degenerate terms predominates heavily over that of nondegenerate terms.

Circular Scale of Time as a Way of Calculating the Quantum-Mechanical Perturbation Energy Given by the Schrodinger Method

The Schrodinger perturbation energy for an arbitrary order N of the perturbation has been presented with the aid of a circular scale of time. The method is of a recurrent character and developed for a non-degenerate quantum state. It allows one to reduce the inflation of terms necessary to calculate known from the Feynman’s diagrammatical approach to a number below that applied in the original Schrodinger perturbation theory.

Compact analytical model of double gate junction-less field effect transistor comprising quantum-mechanical effect

We investigate the quantum-mechanical effects on the electrical properties of the double-gate j unction- less field effect transistors. The quantum-mechanical effect, or carrier energy-quantization effects on the threshold voltage, of DG-JLFET are analytically modeled and incorporated in the Duarte et al. model and then verified by TCAD simulation.

Universal Expression of Efficiency at Maximum Power:A Quantum-Mechanical Brayton Engine Working with a Single Particle Confined in a Power-Law Trap

We propose a quantum-mechanical Brayton engine model that works between two superposed states,employing a single particle confined in an arbitrary power-law trap as the working substance. Applying the superposition principle,we obtain the explicit expressions of the power and efficiency,and find that the efficiency at maximum power is bounded from above by the function: η+= θ/(θ+1),with θ being a potential-dependent exponent.

Mutual neutralization in low-energy collisions of Na^(+)+H^(-)ions

The low-energy mutual neutralization(MN)reactions Na^(+)+H^(-)→Na(nl)+H have been studied by employing the full quantum-mechanical molecular-orbital close-coupling(QMOCC)method over a wide energy range of 10^(-3)-10^(3) e V/u.Total and state-selective cross sections have been investigated and compared with the available theoretical and experimental data,and the state-selective rate coefficients for the temperature range of 100-10000 K have been obtained.In the present work,all the necessary highly excited states are included,and the influences of rotational couplings and 10 active electrons are considered.It is found that in the energy below 10 e V/u,the Na(4s)state is the most dominant exit state with a contribution of approximately 78%to the branch fraction,which is in best agreement with the experimental data.For energies above 10 e V/u,the MN total cross section is larger than those obtained in other theoretical calculations and shows a slow decreasing trend because the main exit states change,when the energy is above 100 e V/u,the dominant exit state becomes the Na(3p)state,while the Na(4s)state becomes the third most important exit state.The datasets presented in this paper,including the potential energy curve,the radial and rotational couplings,the total and state-selective cross sections,are openly available at https://doi.org/10.57760/sciencedb.j00113.00112.

Emission Intensity in the Hydrogen Atom Calculated from a Non-Probabilistic Approach to the Electron Transitions

Quantum aspects of the Joule-Lenz law for the transmission of energy allowed us to calculate the time rate of energy transitions between the quantum states of the hydrogen atom in a fully non-probabilistic way. The calculation has been extended to all transitions between p and s states having main quantum numbers not exceeding 6. An evident similarity between the intensity pattern obtained from the Joule-Lenz law and the corresponding quantum-mechanical transition pro-babilities has been shown.

Reasons for breaking of chemical bonds of gas molecules during movement of explosion products in cracks formed in rock mass

The purpose of this study was to develop a physico-mathematical model and technique for estimation of chemical bond stability depending on electric field intensity of an external point charge.A hypothesis for a possible physico-chemical mechanism of the formation of additional harmful gases in the rock destruction by blasting was proposed.The theoretical basis of the hypothesis is the method of theretical evaluation of bond energy depending on the distance to a point charge,the third Coulomb centre.The quantum-mechanical model for calculating the electronic terms of molecules makes it possible to solve problems associated with the determination of parameters of molecules under the action of various physical fields on the system under consideration.The model was approved for some diatomic molecules.The discrepancy between the experimental data and calculated data did not exceed 14%,which proves accuracy of the obtained results.The model can be used in the field of research into the causes of gas-dynamic phenomena in underground coal mines,in studies of the degree of stability of nanostructured components of coal under physical influences,and in the theoretical design of new compounds and structures in the field of nanomaterial science and nanotechnology.

Ethylene Polymerization Catalyzed by Monocyclopentadienyl Titanium Complex Containing 8-Quinolinolato Ligand and ADF Study on the Formation Mechanism of Active Species

A monocyclopentadienyl titanium complex containing 8-quinolinolato (QCpTiCl_2) was synthesized. Its activities in ethylene polymerization at various Al/Ti molar ratios, different temperatures and activation time were investigated. The activity with a Al/Ti molar ratio of 500 exhibited a maximum of 2.8×10~5 g/(mol.h) at 30℃. The activation time of QCpTiCl_2 with MAO before polymerization also plays a role on the activity. The structural properties of the produced polyethylene (molecular weight, molecular weight distribution and melting point) were discussed. Kinetic behaviors of ethylene polymerization with the QCpTiCl_2/MAO system at different Al/Ti molar ratios were studied. For the QCpTiMeCl/MAO system and the CpTiMe_2Cl/MAO system, binding energies of the examined intermediates were calculated by quantum-mechanical method based on ADF program, respectively. It is confirmed that the chlorinebridged adduct formed by the reaction of QCpTiMeCl with MAO is thermodynamically steady. In the case of the QCpTiMeCl/MAO system, olefin-separated ion pair (OSIP) mechanism is much favorable than ion-pair dissociation (IPD) mechanism. The experimental result on the CpTiMe_2Cl/MAO system showed lower activity for ethylene polymerization than that on the QCpTiMeCl/MAO system, which revealed that the CpTiMe_2Cl/MAO system is unfavorable to form active species with ethylene.

Electron excitation processes in low energy collisions of hydrogen-helium atoms

The electron excitation processes of H(1s)+He(1s^(2))→H(2s/2p)+He(1s^(2))are studied in impact energy range of 20-2000 e V/u by using the quantum-mechanical molecular orbital close-coupling(QMOCC)method.Total and state-selective cross sections have been obtained and compared with the available theoretical and experimental results.The results agree well with available measurements in the overlapping energy regions overall.The comparison of our results with other theoretical calculations further demonstrates the importance of considering a sufficient number of channels.The datasets presented in this paper,including the excitation cross sections,are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00083.

对苯二酚在室温离子液体碳糊电极上电化学行为的半经验量子化学AM1研究

为了从理论上对对苯二酚在[BMIM]BF4室温离子液体及甲基硅油与石墨粉组成的碳糊电极上的电化学行为深入研究,以半经验分子轨道的AM1方法计算对[BMIM]BF4室温离子液体,甲基硅油和对苯二酚及其之间的分子相互作用的热力学参数如生成焓、电离能、分子间距离及能量.[BMIM]BF4室温离子液体与对苯二酚是以BF4-负离子为作用基点,而甲基硅油是以甲基碳作为作用基点,甲基硅油具有降低最高占有轨道能量,催化了对苯二酚的电化学氧化.[BMIM]BF4室温离子液体离子性质增加了极性水分子的渗透性,表现出较大的介电常数,给出了较大的充电电流.

卤素的苯甲酸乙酯电化学微萃取的量子化学研究

以AM1半经验量子化学方法研究了卤素分子电化学微萃取进入苯甲酸乙酯有机相的分子机理.卤素阴离子在电极上氧化成为卤素分子,卤素分子萃取进入苯甲酸乙酯有机相,萃取过程取决于卤素分子与苯甲乙酯分子间相互作用.AM1半经验量子化学方法计算了卤素分子与苯甲酸乙酯分子作用前后,分子轨道和相应的热力学参数.分子萃取决定于局部分子间的局部作用能(Br2—EB>I2—EB>Cl2—EB)而不是体系的焓变;卤素分子的还原性取决于与苯甲酸乙酯作用前后最低空轨道的能量的变化,萃取后最低空轨道能量下降,具有相转移电化学催化作用,预测结果与实验结果一致.

Combined Effect of Dissipation and Thermal Mixed State on Entanglement in the Dispersive Limit

We investigate the entanglement in the interacting system of a single mode thermal field and a single qubit with dissipation in the dispersive limit. The influence of initial temperature of thermal field and atoms on the entanglement is then examined.

Two-color spectroscopy of UV excited ssDNA complex with a single-wall nanotube photoluminescence probe： Fast relaxation by nucleobase autoionization mechanism

DNA autoionization is a fundamental process wherein ultraviolet （UV）- photoexcited nucleobases dissipate energy by charge transfer to the environment without undergoing chemical damage. Here, single-wall carbon nanotubes （SWNT） are explored as a photoluminescent reporter for the study of the mechanism and rates of DNA autoionization. Two-color photoluminescence spectroscopy allows separate photoexcitation of the DNA and the SWNTs in the UV and visible range, respectively. A strong SWNT photoluminescence quenching is observed when the UV pump is resonant with the DNA absorption, consistent with charge transfer from the excited states of the DNA to the SWNT. Semiempirical calculations of the DNA-SWNT electronic structure, combined with a Green＇s function theory for charge transfer, show a 20 fs autoionization rate, dominated by hole transfer. Rate-equation analysis of the spectroscopy data confirms that the quenching rate is limited by thermalization of the free charge carriers transferred to the nanotube reservoir. This approach has great potential for monitoring DNA excitation, autoionization, and chemical damage, both in vivo and in vitro.