The Lone Pair Electrons in Post-Transition Metal and Their Contribution to Optical Response

The stereochemically active lone pairs around post-transition metal atoms play an important role in determining distorted lattice structure and optical response.The lone pair electrons are characterized by crystal orbitals,electron localization function(ELF)and partial density of states(PDOS).Birefringence is evaluated by means of a Born effective charge approach based on modern polarization theory.The origin of the different responses of birefringence and second-harmonic generation(SHG)is explored,as well as the effect of spin-orbit coupling(SOC)on the band structure and optical properties is explored.The study of this paper can help to deeply understand the lone pairs and their contribution to optical property.

Enhancement of electron–positron pairs in combined potential wells with linear chirp frequency

Effect of linear chirp frequency on the process of electron–positron pairs production from vacuum is investigated by the computational quantum field theory.With appropriate chirp parameters,the number of electrons created under combined potential wells can be increased by two or three times.In the low frequency region,frequency modulation excites interference effect and multiphoton processes,which promotes the generation of electron–positron pairs.In the high frequency region,high frequency suppression inhibits the generation of electron–positron pairs.In addition,for a single potential well,the number of created electron–positron pairs can be enhanced by several orders of magnitude in the low frequency region.

Electronic properties of graphene nanoribbon doped by boron/nitrogen pair:a first-principles study

By using the first-principles calculations, the electronic properties of graphene nanoribbon （GNR） doped by boron/nitrogen （B/N） bonded pair are investigated. It is found that B/N bonded pair tends to be doped at the edges of GNR and B/N pair doping in GNR is easier to carry out than single B doping and unbonded B/N co-doping in GNR. The electronic structure of GNR doped by B/N pair is very sensitive to doping site besides the ribbon width and chirality. Moreover, B/N pair doping can selectively adjust the energy gap of armchair GNR and can induce the semimetal-semiconductor transmission for zigzag GNR. This fact may lead to a possible method for energy band engineering of GNRs and benefit the design of graphene electronic device.

Electronic Structures and Spectra of the Bases and Base Pairs of Nucleic Acids

The present paper covers electronic structures and spectra of the bases and the base pairs of nucleic acids calculated by using the INDO/S method. For free bases we give the energy levels of ground states and transition energies of low-lying excited states and discuss the band characters. The results indicate that the calculated spectra are in good agreement with experimental values. On the other hand, our calculations for A-T and G-C pairs are very beneficial to understanding hydrogen bond properties of these pairs.

An Electron Model Consistent with Electron-Positron Pair Production from High Energy Photons

This is a rotating charge loop model of an electron which explains the electron’s de Broglie base frequency to an accuracy of over 6 decimal places. The model also predicts the magnetic moment of the electron to over 6 decimal places and helps explain the transition from a purely electromagnetic photon to a fermion state of matter. The model also explains how charge and spin are conserved in the transition. Finally, this concept might be extended to explain the muon and tau higher energy states of the electron as well.

Changing Rules of Bonding Electron Pair Correlation Energies of CH_3X (X=F,OH,NH_2) Systems

The pair correlation energy of bonding electrons is used and analyzed in the cal- culation of CH and CY (Y = F, O, N) bonding electron pairs in CH3X (X = F, OH, NH2) isoelec- tronic systems based on intra- and interpair correlation energy results at both MP2-OPT2/6- 311++G(d) and MP2-OPT2/cc-pVtz levels with MELD program. Comparison of two set results shows that cc-pVtz and 6-311++G(d) give more correlation energy of valence electrons and innermost core electron pairs, respectively in these systems, resulting that the total correlation energy with cc-pVtz basis of each system is larger than that with 6-311++G(d). Investigations of pair correlation energy show that with the decrease of electronegativity of X atom and the increase of H atoms in these CH3X (X = F, OH, NH2) systems, the pair correlation energy of 1sC2 of the C atoms is transferable, and the correlation energy of CH bonding electron pair with little changes is of approximate transferability, while those of CY (CF, CO, CN) bonding electron pair decrease in a large extent from CH3F through CH3OH to CH3NH2 molecules. It is suggested that the study of pair correlation energy of bonding electrons will further deepen the understanding of electron corre- lation effect from traditional chemical bonding concept.

Appearance of Spatial-Temporal Noise in Super-conducting Junction and Its Effect on Transport of Electron Pairs

Transport of electron pairs in super-conducting junction with spatial-temporal noise is investigated. We show that the spatial-temporal noise can produce the current of the electron pairs, which stems from a symmetry breaking of the system induced by the correlation of the spatial-temporal noise with the phase difference. It is found that there is a positive current for the electron pairs, exhibiting a peak with increasing the values of some parameters of the noises. The results provide a theoretical foundation for the further investigation of the super-conducting junction.

Transport of Electron Pairs in a Superconducting Junction Device： Underdamped Case

Transport of electron pairs in a superconducting junction device in the underdamped case is investigated. It is shown that the capacitance of the junctions can slow the movement of the electron pairs and reduce the net voltage. It is also shown that, for the underdamped case and the overdamped case, the movement of the electron pairs in this superconducting junctions device has some similar features. By controlling the correlation between the additive and multiplicative noise, the flux can be reversed. In addition, if the additive noise strength （or the temperature T） is large enough, a reversal can also be induced.

Formation of Slow Electron Pairs in an External Coulomb Field

The wave equation for two electrons in an external Coulomb field (helium-like atoms) has been shown to be a problem in a three-dimensional half-space. The wave-equation becomes quasi-separable in inertial coordinates. This allows to work out the electron motion in the frame of principal inertia axes. We find that non-adiabatic coupling terms constitute a fictitious force and lead to a deformation of the static potential surface. Incoming and outgoing modes of electron pairs are studied in detail, and applied to the threshold ionization of hydrogen-like atoms by electrons. Our analysis confirms the classical work by Wannier. However, we go beyond Wannier and present bending and stretch vibrations of electron pairs. The bending vibration has no influence onto the total ionization cross-section. The pair formation below threshold destroys the existence of high double Rydberg resonances. Finally, we describe the propagation of an electron pair through a linear chain of Rydberg atoms.

INTRA-ION PAIR ELECTRON TRANSFER OF PHOTOEXCITED METHYLENE BLUE BORATE

The photochemical reaction of methylene blue (n-butyltriphenyl) borate, MBRBPh3 was examined. The ultrafast quenching rate and large negative value of Delta G indicated that the intra-ion pair ET plays an important role in photoreaction of MBRBPh3. The sequent boron- carbon bond cleavage of butyltriphenylboranyl radical intermediate was found by GC-MS and photo-CIDNP studies.

Electron-Proton Pairing at High Temperatures, Solar Flares, and the FIP Effect

We analyze the line data from solar flares to present evidence for the emission spectrum of the recently discussed electron-proton pairs at high temperatures. We also point out that since the pairing phenomenon provides an additional source for these lines—the conventional source being the highly ionized high-Z atoms already existing in the solar atmosphere, we have a plausible explanation of the FIP effect.

双振荡场产生正负电子对的理论研究

在强电磁场下真空产生正负电子对的研究中,多场的组合扮演重要的角色.本文运用计算量子场论方法在全时空数值求解狄拉克方程,研究了两个空间分离的局域化振荡电场击穿真空产生正负电子对的过程.结果表明通过选取合适的场参数,两场的相互作用可以显著增强正负电子对的产生.两场的相互作用使产生正负电子对的动量分布曲线出现了周期性的振荡,并导致了非对称的多光子跃迁过程.通过含时微扰理论分析得出,正负电子对的动量分布的周期性振荡可由电场宽度、电场频率和两场间距共同决定.两场间距能够改变正负电子对动量分布的变化周期,随着两场间距的增大,产生正负电子对的动量(能量)的单一性得到优化;电场宽度不仅影响正负电子对动量分布的峰谷高度差,还会改变其在动量空间峰值的展宽;根据能量守恒定律,电场频率的增大使得产生粒子对的动量随之变大.因此,通过选择合适电场参数可以抑制或加强特定动量分布的正负电子对,这为今后的实验设计提供了重要的理论指导.

单线态裂分中间态的理论研究进展

单线态裂分是指有机材料在光激发后,从一个单重态激子转变为两个三重态激子的光物理过程。该过程有望提高光电转换效率,因而受到了广泛的关注。研究发现单线态裂分中存在一个关键的中间态,而如何构建中间态的波函数则是重要的挑战。本文着重介绍了双激发态波函数构建的两类理论模型,而后讨论了振动、轨道和自旋相互作用对中间态形成和解离的影响。最后总结了进一步的理论研究将面临的挑战。

Normal and Superconducting Properties of La_(3)Ni_(2)O_(7)

This review provides a comprehensive overview of current research on the structural,electronic,and magnetic characteristics of the recently discovered high-temperature superconductor La_(3)Ni_(2)O_(7) under high pressures.We present the experimental results for synthesizing and characterizing this material,derived from measurements of transport,thermodynamics,and various spectroscopic techniques,and discuss their physical implications.We also explore theoretical models proposed to describe the electronic structures and superconducting pairing symmetry in La_(3)Ni_(2)O_(7),highlighting the intricate interplay between electronic correlations and magnetic interactions.Despite these advances,challenges remain in growing high-quality samples free of extrinsic phases and oxygen deficiencies and in developing reliable measurement tools for determining diamagnetism and other physical quantities under high pressures.Further investigations in these areas are essential to deepening our understanding of the physical properties of La_(3)Ni_(2)O_(7) and unlocking its superconducting pairing mechanism.

TBL教学法在无机化学教学中的应用——化学“101计划”无机化学课程教学设计案例

化学键理论是无机化学重要学习内容,从经典共价键理论到分子轨道理论均展现出丰富的科学内涵。但化学键理论的多样性和适用局限性,给学生学习和理解带来了一定的困难。尤其在对化合物性质进行分析时,选用不同的理论可能得到不同的结论。因此,本文聚焦于化学研究的核心思想,即“构效关系”的分析,以“101计划”推动人才培养从“知识为主”转向“能力为先”的实施目标出发,从学生的学习体验和收获视角讨论TBL教学法的引入对学生建立化学键理论的整体知识框架,以及提升运用相关理论理解、分析与解决实际问题综合能力的作用。

Surprising New Bohr Models for H2and H2+

Niels Bohr constructed the first version of quantum mechanics. It has been called “old quantum mechanics” with a connotation of being obsolete. It is logically consistent, however, and deserves the name of simple quantum mechanics (SQM). It differs only from the semiclassical approximation by assuming that the average position and average velocity of an electron can be sharply defined on closed orbits. This assumption does not contradict Heisenberg’s uncertainty relations, since the quantization rule means that the electron can be anywhere on this orbit when it allows for stationary waves. This approach was remarkably efficient for one electron in hydrogen atoms and even for the electron pair in hydrogen molecules. However, dissociation of H2 and determination of the orbit of the single electron in H2+led to problems that remained unsolved for more than 100 years. Their solution, presented here, yields more physical insight and reveals, for instance, that mutual polarization of two hydrogen atoms can yield a metastable state.