Spectroscopy and molecule opacity investigation on excited states of SiS

The SiS molecule,which plays a significant role in space,has attracted a great deal of attention for many years.Due to complex interactions among its low-lying electronic states,precise information regarding the molecular structure of SiS is limited.To obtain accurate information about the structure of its excited states,the high-precision multireference configuration interaction(MRCI)method has been utilized.This method is used to calculate the potential energy curves(PECs)of the 18Λ–S states corresponding to the lowest dissociation limit of SiS.The core–valence correlation effect,Davidson’s correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI calculation.Based on the calculated PECs,the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental results.The transition dipole moments(TDMs)and dipole moments(DMs)are determined by the MRCI method.In addition,the abrupt variations of the DMs for the 1^(5)Σ^(+)and 2^(5)Σ^(+)states at the avoided crossing point are attributed to the variation of the electronic configuration.The opacity of SiS at a pressure of 100 atms is presented across a series of temperatures.With increasing temperature,the expanding population of excited states blurs the band boundaries.

Two-proton radioactivity from excited states of proton-rich nuclei within Coulomb and Proximity Potential Model

In the present work,we extend the Coulomb and Proximity Potential Model(CPPM)to study two-proton(2p)radioactivity from excited states while the proximity potential is chosen as AW95 proposed by Aage Withner in 1995.Demonstration reveals that the theoretical results acquired by CPPM exhibit a high level of consistency with prior theoretical models such as the unified fission model(UFM),generalized liquid-drop model(GLDM)and effective liquid-drop model(ELDM).Furthermore,within the CPPM,we predicted the half-lives of potential 2p radioactive nuclei for which experimental data are currently unavailable.The predicted results were then assessed,compared with UFM,ELDM and GLDM models,and examined in detail.

Directional Chiral Optical Emission by Electron-Beam-Excited Nano-Antenna

Manipulating directional chiral optical emissions on a nanometer scale is significant for material science research. The electron-beam-excited nanoantenna provides a favorable platform to tune optical emissions at the deep subwavelength scale. Here we present an L-shaped electron-beam-excited nanoantenna(LENA) with two identical orthogonal arms. By selecting different electron-beam impacting sites on the LENA, either the lefthanded circularly polarized(LCP) or the right-handed circularly polarized(RCP) emission can be excited. The LCP and RCP emissions possess different emission directionality, and the emission wavelength depends on the arm length of the LENA. Further, we show a combined nanoantenna with two LENAs of different arm lengths.Induced by the electron beam, LCP and RCP lights emit simultaneously from the nanoantenna with different wavelengths to different directions. This approach is suggested to be informative for investigating electron-photon interaction and electron-beam spectroscopy in nanophotonics.

A TD-DFT Study for the Excited State Calculations of Microhydration of N-Acetyl-Phenylalaninylamide (NAPA)

Investigating the impact of microhydration on the excited-states and electronic excitation properties of biomolecules has remained one of the important yet challenging aspects of science because of the complexity of developing models. However, with the advent of computational chemistry methods such as TD-DFT, many useful insights about the electronic excitation energy and excited-state nature of biomolecules can be explored. Accordingly, in our study, we have incorporated the TD-DFT/wB97XD/cc-pVTZ method to study the excited state properties of N-acetyl phenylalanine amide (NAPA-A(H2O) n) (n = 1 to 4) clusters from ground to the tenth lowest gaseous singlet excited state. We found that the C=O bond length gradually increases both in N-terminal amide and C-terminal amide after the sequential addition of water molecules because of intermolecular H-bonding and this intermolecular H-bonding becomes weaker after the sequential addition of H2O molecules. The UV absorption maxima of NAPA-A (H2O)n (n = 1 - 4) clusters consisted of two peaks that are S5←S0 (1st absorption) and S6←S0 (2nd absorption) excitations. The first absorption maxima were blue-shifted with the increase in oscillator strength. This means that strong H-bonds reduce the charge transfer and make clusters more rigid. On the other hand, the second absorption maxima were red-shifted with the decrease in oscillator strength. In the ECD spectra, the negative bands indicate the presence of an amide bond and L-configuration of micro hydrated NAPA-A clusters. Finally, our calculated absorption and fluorescence energy confirm that all the NAPA-A (H2O) n (n = 0 - 4) clusters revert to the ground state from the fluorescent state by emitting around 5.490 eV of light.

A simple semiempirical model for the static polarizability of electronically excited atoms and molecules

We present a semiempirical analytical model for the static polarizability of electronically excited atoms and molecules,which requires very few readily accessible input data,including the ground-state polarizability,elemental composition,ionization potential,and spin multiplicities of excited and ground states.This very simple model formulated in a semiclassical framework is based on a number of observed trends in polarizability of electronically excited compounds.To adjust the model,both accurate theoretical predictions and reliable measurements previously reported elsewhere for a broad range of multielectron species in the gas phase are utilized.For some representative compounds of general concern that have not yet attracted sufficient research interest,the results of our multireference second-order perturbation theory calculations are additionally engaged.We show that the model we developed has reasonable(given the considerable uncertainties in the reference data)accuracy in predicting the static polarizability of electronically excited species of arbitrary size and excitation energy.These findings can be useful for many applications,where there is a need for inexpensive and quick assessments of the static gas-phase polarizability of excited electronic states,in particular,when building the complex nonequilibrium kinetic models to describe the observed optical refractivity(dielectric permittivity)of nonthermal reacting gas flows.

Role of excited states in helium-like ions on high-order harmonic generation

We theoretically investigate high-order harmonic generation(HHG) of helium(He), lithium cation(Li+), and beryllium dication(Be2+) using the time-dependent Hartree–Fock method to solve the three-dimensional time-dependent Schr ¨odinger equation. It is found that the intensity of the HHG increases significantly from a certain harmonic order below the ionization threshold, and the initial position of the enhancement does not depend on the intensity or the wavelength of the driving laser field. Further analysis shows that excited states play an important role on this enhancement,consistent with the excited-state tunneling mechanism [Phys. Rev. Lett. 116 123901(2016)]. Our results unambiguously show that excited-state tunneling is essential for understanding the enhancement of HHG. Accordingly, a four-step model is herein proposed to illustrate the multiphoton excitation effect in helium-like ions, which enriches the physics of HHG enhancement.

Secondary electron emission and photoemission from a negative electron affinity semiconductor with large mean escape depth of excited electrons

The formulae for parameters of a negative electron affinity semiconductor(NEAS)with large mean escape depth of secondary electrons A(NEASLD)are deduced.The methods for obtaining parameters such asλ,B,E_(pom)and the maximumδandδat 100.0 keV≥E_(po)≥1.0 keV of a NEASLD with the deduced formulae are presented(B is the probability that an internal secondary electron escapes into the vacuum upon reaching the emission surface of the emitter,δis the secondary electron yield,E_(po)is the incident energy of primary electrons and E_(pom)is the E_(po)corresponding to the maximumδ).The parameters obtained here are analyzed,and it can be concluded that several parameters of NEASLDs obtained by the methods presented here agree with those obtained by other authors.The relation between the secondary electron emission and photoemission from a NEAS with large mean escape depth of excited electrons is investigated,and it is concluded that the presented method of obtaining A is more accurate than that of obtaining the corresponding parameter for a NEAS with largeλ_(ph)(λ_(ph)being the mean escape depth of photoelectrons),and that the presented method of calculating B at E_(po)>10.0 keV is more widely applicable for obtaining the corresponding parameters for a NEAS with largeλ_(ph).

Tuning Excitation Transport in a Dissipative Rydberg Ring

We demonstrate the flexible tunability of excitation transport in Rydberg atoms,under the interplay of controlled dissipation and interaction-induced synthetic flux.Considering a minimum four-site setup,i.e.,a triangular configuration with an additional output site,we study the transport of a single excitation.

Astrocyte chloride,excitatory-inhibitory balance and epilepsy

Excitation and inhibition are at the core of brain function and malfunction.To sustain the activity of neuronal networks over time and space,glutamatergic excitation is balanced by GABAergic inhibition.The equipoise of excitation and inhibition,known as the excitation/inhibition(E/I)balance,is crucial for proper brain function.The E/I balance is highly dynamic and shifts across different brain states:wakefulness primarily augments excitatory activity,while sleep promotes a decrease in excitation and an increase in inhibition(Bridi et al.,2020).Neuronal activity during various brain states is primarily regulated by neurotransmitters(Schiemann et al.,2015),alongside non-synaptic mechanisms that operate on a slower timescale.The non-synaptic mechanisms are many,with the ionic composition of the extracellular space playing a significant role;altering extracellular ion concentrations affects sleep,arousal,electroencephalogram patterns,and behavioral states(Ding et al.,2016).

Twin-Capture Rydberg State Excitation Enhanced with Few-Cycle Laser Pulses

Quantum excitation is usually regarded as a transient process occurring instantaneously,leaving the underlying physics shrouded in mystery.Recent research shows that Rydberg-state excitation with ultrashort laser pulses can be investigated and manipulated with state-of-the-art few-cycle pulses.We theoretically find that the efficiency of Rydberg state excitation can be enhanced with a short laser pulse and modulated by varying the laser intensities.We also uncover new facets of the excitation dynamics,including the launching of an electron wave packet through strong-field ionization,the re-entry of the electron into the atomic potential and the crucial step where the electron makes a U-turn,resulting in twin captures into Rydberg orbitals.By tuning the laser intensity,we show that the excitation of the Rydberg state can be coherently controlled on a sub-optical-cycle timescale.Our work paves the way toward ultrafast control and coherent manipulation of Rydberg states,thus benefiting Rydberg-state-based quantum technology.

Low-Energy Spin Excitations in Detwinned FeSe

Antiferromagnetic spin fluctuation is regarded as the leading driving force for electron pairing in high-Tc superconductors.In iron-based superconductors,spin excitations at low energy range,especially the spin-resonance mode at ER~5kBTc,are important for understanding the superconductivity.Here,we use inelastic neutron scattering(INS)to investigate the symmetry and in-plane wave-vector dependence of low-energy spin excitations in uniaxial-strain detwinned Fe Se.The low-energy spin excitations(E<10 meV)appear mainly at Q=(±1,0)in the superconducting state(T9K)and the nematic state(T90 K),confirming the constant C_(2) rotational symmetry and ruling out the C_(4) mode at E≈3 meV reported in a prior INS study.Moreover,our results reveal an isotropic spin resonance in the superconducting state,which is consistent with the s±wave pairing symmetry.At slightly higher energy,low-energy spin excitations become highly anisotropic.The full width at half maximum of spin excitations is elongated along the transverse direction.The Q-space isotropic spin resonance and highly anisotropic low-energy spin excitations could arise from dyz intra-orbital selective Fermi surface nesting between the hole pocket aroundΓpoint and the electron pockets centered at MX point.

Low-energy inelastic electron scattering from carbon monoxide:Excitation and de-excitation of the X^(1)Σ^(+),a^(3)Π,a'^(3)∑^(+),A^(1)Π,d^(3)Δ,e^(3)∑^(-),I^(1)∑^(-)and D^(1)Δelectronic states

Cross-sections for electronic excitation and de-excitation among the ground state and lowest-lying seven electronic excited states of carbon monoxide(CO)by low-energy electron impact are computed using the R-matrix method.The excitation cross-sections from the ground state to the electronic states a^(3)Π,a'^(3)Σ^(+)+and A^(1)Πagree with previous experimental and theoretical results.In addition,the cross-sections for the I^(1)Σ^(+)-and D^(1)Δstates of CO,which will cascade to CO a'^(3)Σ^(+)+and A^(1)Πstates,are calculated.Furthermore,in contrast to the typical increase in electronic excitation cross-sections with collision energy,the de-excitation cross-sections show a negative trend with increasing energy.

Mapping the antiparallel aligned domain rotation by microwave excitation

The evolution process of magnetic domains in response to external fields is crucial for the modern understanding and application of spintronics.In this study,we investigated the domain rotation in stripe domain films of varying thicknesses by examining their response to microwave excitation in four different orientations.The resonance spectra indicate that the rotation field of stripe domain film under an applied magnetic field approaches the field where the resonance mode of sample changes.The saturation field of the stripe domain film corresponds to the field where the resonance mode disappears when measured in the stripe direction parallel to the microwave magnetic field.The results are reproducible and consistent with micromagnetic simulations,providing additional approaches and techniques for comprehending the microscopic mechanisms of magnetic domains and characterizing their rotation.

Excitation and ionization of OCS molecules in strong UV and NIR laser fields

Rydberg state excitation(RSE) is a highly non-linear physical phenomenon that is induced by the ionization of atoms or molecules in strong femtosecond laser fields. Here we observe that both parent and fragments(S, C, OC) of the triatomic molecule carbonyl sulfide(OCS) can survive strong 800 nm or 400 nm laser fields in high Rydberg states. The dependence of parent and fragment RSE yields on laser intensity and ellipticity is investigated in both laser fields, and the results are compared with those for strong-field ionization. Distinctly different tendencies for laser intensity and ellipticity are observed for fragment RSE compared with the corresponding ions. The mechanisms of RSE and strong-field ionization of OCS molecules in different laser fields are discussed based on the experimental results. Our study sheds some light on the strong-field excitation and ionization of molecules irradiated by femtosecond NIR and UV laser fields.

A new method for deriving broad-band polar motion geodetic excitations

While the geodetic excitationχ(t)of polar motion p(t)is essential to improve our understanding of global mass redistributions and relative motions with respect to the terrestrial frame,the widely adopted method to deriveχ(t)from p(t)has biases in both amplitude and phase responses.This study has developed a new simple but more accurate method based on the combination of the frequency-and time-domain Liouville's equation(FTLE).The FTLE method has been validated not only with 6-h sampled synthetic excitation series but also with daily and 6-h sampled polar motion measurements as well asχ(t)produced by the interactive webpage tool of the International Earth Rotation and Reference Systems Service(IERS).Numerical comparisons demonstrate thatχ(t)derived from the FTLE method has superior performances in both the time and frequency domains with respect to that obtained from the widely adopted method or the IERS webpage tool,provided that the input p(t)series has a length around or more than 25 years,which presents no practical limitations since the necessary polar motion data are readily available.The FTLE code is provided in the form of Mat Lab function.

Experimental research on affecting factors of the cutting quality of sugarcane harvesters under complicated excitations

The sugarcane field excitation,cutting forces and the engine excitation constitute complicated excitations acting on sugarcane harvesters.In this study,the sugarcane cutting mechanism under complicated excitations was analyzed.The dynamics and the mathematical models of sugarcane harvesters were established and simulated.Based on theoretical analysis,sugarcane cutting experiments were done on a self-built sugarcane harvester test platform(SHTP),designed as single-factor and the orthogonal experiments.Effects of the sugarcane field excitation characterized by the sugarcane field excitation device(SFED)output frequency,the engine excitation characterized by the actuating engine output frequency,the cutter rotating speed,the sugarcane harvester travelling speed simulated through the sugarcane transporting speed of the SHTP and the cutter inclination angle on the cutting quality of sugarcane harvesters were studied.Effects of the axial cutter vibration on three-directional cutting forces and the sugarcane cutting quality(SCQ)as well as effects of three-directional cutting forces on the SCQ were further studied.It is shown that the sugarcane field excitation,the axial cutter vibration amplitude and frequency as well as the three-directional cutting forces have significantly negative monotonic correlated effects on the SCQ while the cutter rotating speed,the sugarcane harvester travelling speed and the cutter inclination angle have significantly positive monotonic correlated effects on the SCQ.Significance levels of effects on three-directional cutting forces and the SCQ form high to low are as follow,the axial cutter vibration,the sugarcane field excitation,the cutter rotating speed,the engine excitation,the cutter inclination angle,the sugarcane harvester travelling speed.The theoretical analysis results were verified through experiment and an optimal combination was obtained with the cutter rotating speed of 700 r/min,sugarcane harvester travelling speed of 0.6 m/s and cutter inclination angle of 8º.This study can provide a reference for setting cutting parameters of sugarcane harvesters with a good SCQ.

Vibration attenuation performance of wind turbine tower using a prestressed tuned mass damper under seismic excitation

With the rapid development of large megawatt wind turbines,the operation environment of wind turbine towers(WTTs)has become increasingly complex.In particular,seismic excitation can create a resonance response and cause excessive vibration of the WTT.To investigate the vibration attenuation performance of the WTT under seismic excitations,a novel passive vibration control device,called a prestressed tuned mass damper(PS-TMD),is presented in this study.First,a mathematical model is established based on structural dynamics under seismic excitation.Then,the mathematical analytical expression of the dynamic coefficient is deduced,and the parameter design method is obtained by system tuning optimization.Next,based on a theoretical analysis and parameter design,the numerical results showed that the PS-TMD was able to effectively mitigate the resonance under the harmonic basal acceleration.Finally,the time-history analysis method is used to verify the effectiveness of the traditional pendulum tuned mass damper(PTMD)and the novel PS-TMD device,and the results indicate that the vibration attenuation performance of the PS-TMD is better than the PTMD.In addition,the PS-TMD avoids the nonlinear effect due to the large oscillation angle,and has the potential to dissipate hysteretic energy under seismic excitation.

Core level excitation spectra of La and Mn ions in LaMnO3

Manganese-based perovskite is popular for research on ferromagnetic materials,and its spectroscopic studies are essential for understanding its electronic structure,dielectric,electrical,and magnetic properties.In this paper,the M-edge spectra of La ions and the M-edge,L-edge,and K-edge spectra of Mn ions in LaMnO3 are calculated by considering both the free-ion multiplet calculation and the crystal field effects.We analyze spectral shapes,identify peak origins,and estimate the oxidation states of La and Mn ions in LaMnO3 theoretically.It is concluded that La ions in LaMnO3 predominantly exist in the trivalent state,while Mn ions exist primarily in the trivalent state with a minor presence of tetravalent ions.Furthermore,the calculated spectra are in better conformity with the experimental spectra when the proportion of Mn3+is 90%and Mn4+is 10%.This article enhances our comprehension of the oxidation states of La and Mn within the crystal and also provides a valuable guidance for spectroscopic investigations of other manganates.

Auto-parametric resonance of a continuous-beam-bridge model under two-point periodic excitation:an experimental investigation and stability analysis

The auto-parametric resonance of a continuous-beam bridge model subjected to a two-point periodic excitation is experimentally and numerically investigated in this study.An auto-parametric resonance experiment of the test model is conducted to observe and measure the auto-parametric resonance of a continuous beam under a two-point excitation on columns.The parametric vibration equation is established for the test model using the finite-element method.The auto-parametric resonance stability of the structure is analyzed by using Newmark's method and the energy-growth exponent method.The effects of the phase difference of the two-point excitation on the stability boundaries of auto-parametric resonance are studied for the test model.Compared with the experiment,the numerical instability predictions of auto-parametric resonance are consistent with the test phenomena,and the numerical stability boundaries of auto-parametric resonance agree with the experimental ones.For a continuous beam bridge,when the ratio of multipoint excitation frequency(applied to the columns)to natural frequency of the continuous girder is approximately equal to 2,the continuous beam may undergo a strong auto-parametric resonance.Combined with the present experiment and analysis,a hypothesis of Volgograd Bridge's serpentine vibration is discussed.

Measured dynamic load distribution within the in situ axlebox bearing of high-speed trains under polygonal wheel–rail excitation

The dynamic load distribution within in-service axlebox bearings of high-speed trains is crucial for the fatigue reliability assessment and forward design of axlebox bearings. This paper presents an in situ measurement of the dynamic load distribution in the four rows of two axlebox bearings on a bogie wheelset of a high-speed train under polygonal wheel–rail excitation. The measurement employed an improved strain-based method to measure the dynamic radial load distribution of roller bearings. The four rows of two axlebox bearings on a wheelset exhibited different ranges of loaded zones and different means of distributed loads. Besides, the mean value and standard deviation of measured roller–raceway contact loads showed non-monotonic variations with the frequency of wheel–rail excitation. The fatigue life of the four bearing rows under polygonal wheel–rail excitation was quantitatively predicted by compiling the measured roller–raceway contact load spectra of the most loaded position and considering the load spectra as input.