Asymptotic behavior of two-electron expectation values in two-electron excited states

Singly-excited states of the two-electron atom cease being bound when $Z\to 1$ (from above), the outer orbital becoming infinitely diffuse. The asymptotic relations$\underset{Z\to 1}{\lim }?{(Z?1)}^k〈{(1sns)}^{1,3}S\left|r_{12}^k\right|{(1sns)}^{1,3}S〉=〈(n?1)s^{(0)}\left|r^k\right|(n?1)s^{(0)}〉,$ where $k=?1,1,2,3,?$, are demonstrated to hold. Here, $(n?1)s^{(0)}$ is a hydrogenic s orbital with principal quantum number $(n?1)$. New, more nuanced light is shed on the already challenged dogma that the Pauli principle keeps the electrons further apart in the triplet than in the corresponding singlet.     

PDM creation and annihilation operators of the harmonic oscillators and the emergence of an alternative PDM-Hamiltonian

The exact solvability and impressive pedagogical implementation of the harmonic oscillator's creation and annihilation operators make it a problem of great physical relevance and the most fundamental one in quantum mechanics. So would be the position-dependent mass (PDM) oscillator for the PDM quantum mechanics. We, hereby, construct the PDM creation and annihilation operators for the PDM oscillator via two different approaches. First, via von Roos PDM Hamiltonian and show that the commutation relation between the PDM creation ${\hat{A}}^{+}$ and annihilation $\hat{A}$ operators, $[\hat{A},{\hat{A}}^{+}]=1\iff \hat{A}{\hat{A}}^{+}-1/2={\hat{A}}^{+}\hat{A}+1/2$, not only offers a unique PDM-Hamiltonian ${\hat{H}}_1$ but also suggests a PDM-deformation in the coordinate system. Next, we use a PDM point canonical transformation of the textbook constant mass harmonic oscillator analog and obtain yet another set of PDM creation ${\hat{B}}^{+}$ and annihilation $\hat{B}$ operators, hence an “apparently new” PDM-Hamiltonian ${\hat{H}}_2$ is obtained. The “new” PDM-Hamiltonian ${\hat{H}}_2$ turned out to be not only correlated with ${\hat{H}}_1$ but also represents an alternative and most simplistic user-friendly PDM-Hamiltonian, $\hat{H}={(\hat{p}/\sqrt{2m\left(x\right)})}^2+V\left(x\right)$; $\hat{p}=-iħ{\partial }_x$, that has never been reported before.     

On the redox reactions between allyl radicals and NOx

NO_x mitigation is a central focus of combustion technologies with increasingly stringent emission regulations. NO_x can also enhance the autoignition of hydrocarbon fuels and can promote soot oxidation. The reaction between allyl radical (C₃H₅) and NO_x plays an important role in the oxidation kinetics of propene. In this work, we measured the absolute rate coefficients for the redox reaction between C₃H₅ and NO_x over the temperature range of 1000–1252 K and pressure range of 1.5–5.0 bar using a shock tube and UV laser absorption technique. We produced C₃H₅ by shock heating of C₃H₅I behind reflected shock waves. Using a Ti:Sapphire laser system with frequency quadrupling, we monitored the kinetics of C₃H₅ at 220 nm. Unlike low-temperature chemistry, the two target reactions, C₃H₅ + NO → products (R1) and C₃H₅ + NO₂ → products (R2), exhibited a strong positive temperature dependence for this radical-radical type reaction. However, these reactions did not show any pressure dependence over the pressure range of 1.5–5.0 bar, indicating that the measured rate coefficients are close to the high-pressure limit. The measured values of the rate coefficients resulted in the following Arrhenius expressions (in unit of cm³/molecule/s):$k_1\left({\mathrm{C}}_3{\mathrm{H}}_5+\text{NO}\right)=1.49\times {10}^{?10}\exp \left(?6083.6\frac{\mathrm{K}}{T}\right)\left(1017?1252K\right)$$k_2\left({\mathrm{C}}_3{\mathrm{H}}_5+\mathrm{N}{\mathrm{O}}_2\right)=1.71\times {10}^{?10}\exp \left(?3675.7\frac{\mathrm{K}}{T}\right)\left(1062?1250K\right)$To our knowledge, these are the first high-temperature measurements of allyl + NO_x reactions. The reported data will be highly useful in understanding the interaction of NO_x with resonantly stabilized radicals as well as the mutual sensitization effect of NO_x on hydrocarbon fuels.     

Resonance studies using the contour deformation method in the complex momentum plane

A contour deformation method (CDM) in the complex momentum plane has been successfully extended and implemented to probe resonances in atomic and molecular systems. Specifically, solution of the Schrödinger equation is performed in momentum space with momentum deformed on a contour in the complex plane. The bound, resonant, and complex continuum states could be directly revealed from the eigenvalues of the Schrödinger equation in the complex momentum plane. The calculations of shape resonances in electron scattering with Na⁺ in Debye plasmas (one channel), and in the charge transfer process ${\mathrm{H}}^{?}(1s^2)+\mathrm{Li}(1s^{2}2s)$ ($1^2{\Sigma }^{+}$) $\to \mathrm{H}(1s)+{\mathrm{Li}}^{?}(1s^{2}2s^2)$ ($2^2{\Sigma }^{+}$) (coupled channels) are given as illustrative examples. It is shown that calculated results from CDM agree very well with those extracted from the eigenphase sum of scattering theories. The effectiveness of CDM is also demonstrated by comparing its results with those obtained by the complex rotation scaling and exterior complex scaling methods. The convergence of CDM results can be obtained by increasing the momentum integration region and the number of integration points. The studied examples demonstrate that CDM could be a powerful tool for studies of resonances in complex atomic and molecular systems.     

Investigation of the kinetics of conjugated diolefins using UV absorption spectroscopy

Conjugated diolefins are not only crucial intermediates in larger hydrocarbon pyrolysis and oxidation, but also key species in the formation and growth of polycyclic aromatic hydrocarbons (PAHs). In this work, we employed a sensitive UV laser diagnostic to measure absorption cross-sections and decomposition rates of three conjugated diolefins, namely 1,3-butadiene, 2-methyl-1,3-butadiene (isoprene), and 2,3-dimethyl-1,3-butadiene. The single-pass UV absorption diagnostic achieved a ppm-level detection limit between the wavelengths of 212.5 and 220.5 nm. The use of dilute conditions (119 – 500 ppm fuel in argon) enabled nearly isothermal measurements despite reaction enthalpy. Temperature-dependent absorption cross-sections were measured from room temperature to 1850 K and pressures ranging 0.75 – 1.50 bar in a shock tube. Decomposition of the molecules was observed at temperatures above ∼ 1350 K, and all three molecules exhibited similar activation energy. Around 1800 K, 2,3-dimethyl-1,3-butadiene decomposed twice as fast as isoprene and 4 times faster than 1,3-butadiene. Our measured overall decomposition rate coefficients are given as (unit of s ^− 1, ± 20% uncertainty):$\begin{array}{ccc}& & k_1\left(1,3-\text{butadiene}\right)=9.65\times {10}^9{e}^{\left(\frac{-24,338K}{T}\right)}(1411-1823\mathrm{K})\hfill \\ & & k_2\left(\text{isoprene}\right)=1.86\times {10}^{10}{e}^{\left(\frac{-24,341K}{T}\right)}(1464-1829\mathrm{K})\hfill \\ & & k_3\left(2,3-\text{dimethyl}-1,3-\text{butadiene}\right)=8.64\times {10}^{10}{e}^{\left(\frac{-25,845K}{T}\right)}(1401-1822\mathrm{K})\hfill \end{array}$1,3-Butadiene decomposition rate coefficients agree well with previous measurement at similar pressures. To our knowledge, this work reports first measurements of the decomposition rate coefficients of isoprene and 2,3-dimethyl-1,3-butadiene. As an additional application of the current UV diagnostic, we measured 1,3-butadiene decay time-histories during fuel-lean oxidation and compared our data with the predictions of AramcoMech 3.0. We updated the model with our measured 1,3-butadiene decomposition rate coefficients, which significantly improved the model prediction of fuel oxidation.     

Experimental determination of interfacial energy for solid Al in the Al-Sn-Mg eutectic system with Bridgman-type apparatus

The equilibrated grain boundary groove shape of solid Al in equilibrium with Al-Sn-Mg eutectic liquid was observed by using a Bridgman type directional solidification apparatus. The ratio of the thermal conductivity of the equilibrated liquid to the thermal conductivity of solid Al has been obtained as 0.91. In addition, the average Gibbs-Thomson coefficient, $\bar{\mathrm{\Gamma }}=(4.20\pm 0.35)\times {10}^{-8}\mathrm{Km}$, the solid-liquid interfacial energy, ${\sigma }_{SL}=180.68\pm 23.48\text{mJ}/{\text{m}}^2$ and the grain boundary energy, ${\sigma }_{GB}=309.30\pm 29.47\text{mJ}/{\text{m}}^2$, in the Al/Al-Sn-Mg system have been calculated from the measured grain boundary shapes.     

Time-periodic quantum states of weakly interacting bosons in a harmonic trap

We consider quantum bosons with contact interactions at the Lowest Landau Level (LLL) of a two-dimensional isotropic harmonic trap. At linear order in the coupling parameter g, we construct a large, explicit family of quantum states with energies of the form $E_0+g{E}_1/4+O(g^2)$, where $E_0$ and $E_1$ are integers. Any superposition of these states evolves periodically with a period of $8\pi /g$ until, at much longer time scales of order $1/g^2$, corrections to the energies of order $g^2$ may become relevant. These quantum states provide a counterpart to the known time-periodic behaviors of the corresponding classical (mean field) theory.     

Spin polarized carrier injection driven magneto-optical Kerr effect in Cr-doped ZnO nanorods

Hydrothermal growth of Cr doped ZnO nanorods (NRs) thin films was grown on glass substrates. The strong ferromagnetic (FM) and antiferromagnetic (AFM) ordering was observed in 3% and 7% of Cr doped samples. The optical excitation of the Cr doped ZnO NRs is responsible for injection of the spin-polarized carriers in the 3% Cr doped ZnO NRs through longitudinal magneto-optical Kerr effect (MOKE). We determined a negative anisotropic magnetoresistance ($～23\text{\%}$) originated from spin orbit coupling due to sp-d exchange interaction. we calculated the process of photon induced inverse spin Hall angle (${\theta }_{\mathrm{ISHE}}～3.94\times {10}^{?2}$) close to the MOKE saturated rotation angle (${\theta }_k～0.046$) for 3% Cr: ZnO. These results can open a new path of optical spin detectors for next-generation spintronic device technology.     

Composition law for the Cole-Cole relaxation and ensuing evolution equations

Physically natural assumption says that any relaxation process taking place in the time interval $[t_0,t_2]$, $t_2>t_0\ge 0$ may be represented as a composition of processes taking place during time intervals $[t_0,t_1]$ and $[t_1,t_2]$ where $t_1$ is an arbitrary instant of time such that $t_0\le t_1\le t_2$. For the Debye relaxation such a composition is realized by usual multiplication which claim is not valid any longer for more advanced models of relaxation processes. We investigate the composition law required to be satisfied by the Cole-Cole relaxation and find its explicit form given by an integro-differential relation playing the role of the time evolution equation. The latter leads to differential equations involving fractional derivatives, either of the Caputo or the Riemann-Liouville senses, which are equivalent to the special case of the fractional Fokker-Planck equation satisfied by the Mittag-Leffler function known to describe the Cole-Cole relaxation in the time domain.