Influence of laser fields on the vibrational population of molecules and its wave-packet dynamical investigation

The time-dependent wave packet method is used to investigate the influence of laser-fields on the vibrational population of molecules. For a two-state system in laser fields, the populations on different vibrational levels of the upper and lower electronic states are given by wavefunctions obtained by solving the Schrbdinger equation with the split- operator method. The calculation shows that the field parameters, such as intensity, wavelength, duration, and delay time etc. can have different influences on the vibrational population. By varying the laser parameters appropriately one can control the evolution of wave packet and so the vibrational population in each state, which will benefit the light manipulation of atomic and molecular processes.

Study on wave packet dynamics of E^1Σ_g^+ state of Li_2 with femtosecond-resolved photoelectron spectra

Wave packet dynamics of the Li2 molecule are investigated by using the time-dependent quantum wave packet method, and the time-resolved photoelectron spectra of the Li2 molecule are calculated. The time-resolved wave packet theory is used to reasonably interpret the phenomena of the photoelectron spectra for different parameters. Our calculation shows that the loss of the wave packets in the shelf state area of E1∑g＋ plays a prominent role in the process of photoionization with the increase of the delay time. Moreover, the oscillation of the wave packet on the E1∑g＋ curve symbolizes a decreasing process of energy.

Time-dependent Wave Packet Quantum Scattering Study of Reaction S（3p）＋H2→HS＋H on a New ab initio Potential Energy Surface 3A’

A new potential energy surface is presented for the triplet state 3At of the chemical reaction S（3P）＋H2 from a set of accurate ab initio data. The single point energies are computed using highly correlated complete active space self-consistent-field and multi-reference configuration interaction wave functions with a basis set of aug-cc-pV5Z. We have fitted the full set of energy values using many-body expansion method with an Aguado-Paniagua function. Based on the new potential energy surface, we carry out the time-dependent wave packet scattering calculations over the collision energy range of 0.8-2.2 eV. Both the centrifugalsudden approximation and Coriolis Coupling cross sections are obtained. In addition, the total reaction probabilities are calculated for the reactant H2 initially in the vibrational states v=0-3 （j=0）. It is found that initial vibrational excitation enhances the title reaction.

Dynamics of the Au+H2 reaction by time-dependent wave packet and quasi-classical trajectory methods

Dynamics of the Au + H2 reaction are studied using time-dependent wave packet(TDWP) and quasi-classical trajectory(QCT) methods based on a new potential energy surface [Int. J. Quantum Chem. 118 e25493(2018)]. The dynamic properties such as reaction probability, integral cross section, differential cross section and the distribution of product are studied at state-to-state level of theory. Furthermore, the present results are compared with the theoretical studies available.The results indicate that the complex-forming reaction mechanism is dominated in the reaction in the low collision energy region and the abstract reaction mechanism plays a dominant role at high collision energies. Different from previous theoretical calculations, the side-ways scattering signals are found in the present work and become more and more apparent with increasing collision energy.

Selective excitation of the molecular rotational wave packet by two time-delayed laser pulses

In this paper, we investigate the control of the molecular wave packet of a linear molecule by two femtosecond laser pulses. It is shown that the odd and the even rotational wave packets created by a single laser pulse can be selectively excited by accurately controlling the time delay of another laser pulse. By inserting the peak of the second laser pulse at the position of maximum or minimum value around quarter or three quarter rotational period of the slope curve with odd （or even） rotational wave packet contribution that is created by the first laser pulse, the odd rotational wave packet can be enhanced （or suppressed） while the even rotational wave packet is suppressed （or enhanced）. As a result, the molecular alignments around quarter and three quarter rotational periods can be obtained. Moreover, it is also shown that by inserting the second laser pulse around the quarter or three quarter rotational periods, the changes in the maximum degree of the molecular alignment for the odd and the even rotational wave packet contributions are consistent with their corresponding slope curves at these positions.

Delay time dependence of wave packet motion and population transfer of four-level K_2 molecule in pump–pump–probe pulses

The effect of delay time on photoelectron spectra and state populations of a four-level ladder K2 molecule is investigated by a pump1–pump2–probe pulse via the time-dependent wave packet approach. The periodical motion of the wave packet leads to the periodical change of the photoelectron spectra. The Autler–Townes triple splitting appears at zero delay time, double splitting appears at nonzero delay time between pump1 and pump2 pulses, and no splitting appears at nonzero delay time between pump2 and probe pulses. The periodical change of the state populations with the delay time may be due to the coupling effect between the two pulses. It is found that the selectivity of the state populations may be attained by regulating the delay time. The results can provide an important basis for realizing the optical control of molecules experimentally.

Defects Recognition of 3D Braided Composite Based on Dual-Tree Complex Wavelet Packet Transform

Textile-reinforced composites,due to their excellent highstrength-to-low-mass ratio, provide promising alternatives to conventional structural materials in many high-tech sectors. 3D braided composites are a kind of advanced composites reinforced with 3D braided fabrics; the complex nature of 3D braided composites makes the evaluation of the quality of the product very difficult. In this investigation,a defect recognition platform for 3D braided composites evaluation was constructed based on dual-tree complex wavelet packet transform( DT-CWPT) and backpropagation( BP) neural networks. The defects in 3D braided composite materials were probed and detected by an ultrasonic sensing system. DT-CWPT method was used to analyze the ultrasonic scanning pulse signals,and the feature vectors of these signals were extracted into the BP neural networks as samples. The type of defects was identified and recognized with the characteristic ultrasonic wave spectra. The position of defects for the test samples can be determined at the same time. This method would have great potential to evaluate the quality of 3D braided composites.

Quantum Mechanics: Harmonic Wave-Packets, Localized by Resonant Response in Dispersion Dynamics

From a combination of Maxwell’s electromagnetism with Planck’s law and the de Broglie hypothesis, we arrive at quantized photonic wave groups whose constant phase velocity is equal to the speed of light c = ω/k and to their group velocity dω/dk. When we include special relativity expressed in simplest units, we find that, for particulate matter, the square of rest mass , i.e., angular frequency squared minus wave vector squared. This equation separates into a conservative part and a uniform responsive part. A wave function is derived in manifold rank 4, and from it are derived uncertainties and internal motion. The function solves four anomalies in quantum physics: the point particle with prescribed uncertainties;spooky action at a distance;time dependence that is consistent with the uncertainties;and resonant reduction of the wave packet by localization during measurement. A comparison between contradictory mathematical and physical theories leads to similar empirical conclusions because probability amplitudes express hidden variables. The comparison supplies orthodox postulates that are compared to physical principles that formalize the difference. The method is verified by dual harmonics found in quantized quasi-Bloch waves, where the quantum is physical;not axiomatic.

Time-Dependent Quantum Wave Packet Calculation for Reaction S-(^(2)P)+H_(2)(^(1)∑_(g)^(+))→SH-(^(1)∑)+H(^(2)S) on Ab Initio Potential Energy Surface

The time-dependent wave packet propagation method was applied to investigate the dynamic behaviours of the reaction S-(^(2)P)+H_(2)(^(1)∑_(g)^(+))→SH-(^(1)∑)+H(^(2)S)based on the electronic ground state(^(2)A′)potential energy surface of the SH_(2)-ionic molecule.The collision energy dependent reaction probabilities and integral cross sections are obtained.The numerical results suggest that there are significant oscillation structures over all the studied range of the collision energies.The vibrational excitation and rotational excitation of the diatomic reagent H_(2) promote the reactivity significantly as suggested by the numerical total reaction probabilities with the initial rotational quantum number of j=0,2,4,6,8,10,and the vibrational quantum number v=0,1,2,3,4.The numerical integral cross sections are quite consistent with the experimental data reported in previous work.

High-Accurate Transparent Boundary Conditions for Time-Dependent Quantum Wave Packet Method

Complex absorbing potential is usually required in a time-dependent wave packet method to accomplish the calculation in a truncated region.Usually it works effectively but becomes inefficient when the wave function involves translational energy of broad range,particularly involving ultra-low energy.In this work,a new transparent boundary condition(TBC)is proposed for the time-dependent wave packet method.It in principle is of spectral accuracy when typical discrete variable representations are applied.The prominent merit of the new TBC is that its accuracy is insensitive to the translational energy distribution of the wave function,in contrast with the complex absorbing potential.Application of the new TBC is given to one-dimensional particle wave packet scatterings from a barrier with a potential well,which supports resonances states.

Application of Wavelet Packet De-noising in Time-Frequency Analysis of the Local Wave Method

The local wave method is a very good time-frequency method for nonstationaryvibration signal analysis. But the interfering noise has a big influence on the accuracy oftime-frequency analysis. The wavelet packet de-noising method can eliminate the interference ofnoise and improve the signal-noise-ratio. This paper uses the local wave method to decompose thede-noising signal and perform a time-frequency analysis. We can get better characteristics. Finally,an example of wavelet packet de-noising and a local wave time-frequency spectrum application ofdiesel engine surface vibration signal is put forward.

WAVE1、MMP-2及MMP-9在卵巢癌组织中的表达及意义

目的探讨WASP家族富含脯氨酸同源蛋白1(WASP-family verprolin-homologous protein 1,WAVE1)及基质金属蛋白酶-2(matrix metalloproteinases-2,MMP-2)和基质金属蛋白酶-9(MMP-9)在卵巢癌的表达及临床意义。方法采用免疫组化SABC三步法检测47例卵巢癌、30例卵巢良性肿瘤和21例正常卵巢组织中WAVE1、MMP-2、MMP-9的表达,并对卵巢癌组织WAVE1与MMP-2、MMP-9的表达进行相关性分析。结果①WAVE1、MMP-2及MMP-9在卵巢癌中的表达均高于在正常卵巢组织及卵巢良性组织中的表达,差异有统计学意义(P<0.05);Spearman相关分析显示,WAVE1和MMP-2、MMP-9两两表达成正相关(r=0.773,r=0.664,P<0.05)。②WAVE1的表达与卵巢癌的临床分期、组织分化及Ca-125水平有关(P<0.05),与年龄、肿瘤的直径无关(P>0.05)。MMP-2、MMP-9表达与卵巢癌的临床分期有关(P<0.05),与年龄、组织分化、Ca-125水平及肿瘤直径无关(P>0.05)。结论 WAVE1和MMP-2、MMP-9在卵巢癌中呈现高表达,早期联合筛查WAVE1和MMP-2、MMP-9指标对卵巢癌病情演变和预后评估有着重要的临床意义。

Theoretical study of the influence of intense femtosecond laser field on the evolution of the wave packet and the population of NaRb molecule

Employing the two-state model and the time-dependent wave packet method, we have investigated the influences of the parameters of the intense femtosecond laser field on the evolution of the wave packet, as well as the population of ground and double-minimum electronic states of the NaRb molecule. For the different laser wavelengths, the evolution of the wave packet of 6{ }^1／Sigma ^ ＋ state with time and internuclear distance is different, and the different laser intensity brings different influences on the population of the electronic states of the NaRb molecule. One can control the evolutions of wave packet and the population in each state by varying the laser parameters appropriately, which will be a benefit for the light manipulation of atomic and molecular processes.

Wave packet solutions in a bounded equatorial ocean and its interannual and decadal variabilities

Linearized shallow water perturbation equations with approximation in an equatorial β plane are used to obtain the analytical solution of wave packet anomalies in the upper bounded equatorial ocean. The main results are as follows. The wave packet is a superposition of eastward travelling Kelvin waves and westward travelling Rossby waves with the slowest speed, and satisfies the boundary conditions of eastern and western coasts, respectively.The decay coefficient of this solution to the north and south sides of the equator is inversely proportional only to the phase velocity of Kelvin waves in the upper water. The oscillation frequency of the wave packet, which is also the natural frequency of the ocean, is proportional to its mode number and the phase velocity of Kelvin waves and is inversely proportional to the length of the equatorial ocean in the east-west direction. The flow anomalies of the wave packet of Mode 1 most of the time appear as zonal flows with the same direction. They reach the maximum at the center of the equatorial ocean and decay rapidly away from the equator, manifested as equatorially trapped waves. The flow anomalies of the wave packet of Mode 2 appear as the zonal flows with the same direction most of the time in half of the ocean, and are always 0 at the center of the entire ocean which indicates stagnation, while decaying away from the equator with the same speed as that of Mode 1. The spatial structure and oscillation period of the wave packet solution of Mode 1 and Mode 2 are consistent with the changing periods of the surface spatial field and time coefficient of the first and second modes of complex empirical orthogonal function(EOF)analysis of flow anomalies in the actual equatorial ocean. This indicates that the solution does exist in the real ocean, and that El Ni?o-Southern Oscillation(ENSO) and Indian Ocean dipole(IOD) are both related to Mode 2.After considering the Indonesian throughflow, we can obtain the length of bounded equatorial ocean by taking the sum of that of the tropical Indian Ocean and the tropical Pacific Ocean, thus this wave packet can also explain the decadal variability(about 20 a) of the equatorial Pacific and Indian Oceans.

The Propagation of Wave Packets and Its Relationship with the Subtropical Jet over Southern China in January 2008

The propagation of wave packets and its relationship with the subtropical jet was investigated for the period 26 29 January 2008 over southern China using ECMWF Interim re-analysis data. Wave packets propagated from the north to the south side of an upper front with eastward development along the upper front during this period. Due to the eastward development of propagation, the acceleration of geostrophic westerly winds shifted eastward along the front. There were two primary sources of the propagation of wave packets at around 30°N. The first was the temperature inversion layer below 500 hPa, and the second was baroclinic zones located along the polarward flank of the subtropical jet in the middle and upper troposphere. Most wave packets propagated horizontally from the baroclinic zones and then converged on the zero meridional gradients of zonal winds.

Observation of Quantum Beat in Rb by Parametric Four-Wave Mixing

Two coupled paralnetric four-wave-mixing processes in Rb atoms are studied using perturbation theory, which reveals clear evidence of tile appearance of quantum beat at 608cm^-1, corresponding to the energy difference of the 7s - 5d states of Rb atoms, in the parametric four-wave-mixing signals. A pump-probe technique is utilized to observe the quantum beat. Tinle-varying characteristics of the quantum beat are investigated using time-dependellt Fourier transform. The results show that the time-varying characteistics of the quantum beat not oldy offers a sensitive detecting method for observing the decay of atomic wave packets, but also provides a potential tool for monitoriHg the dissociation of molecules.

Interference of dissociating wave packets in the I_2 molecule driven by femtosecond laser pulses

The interference between two dissociating wave packets of the I2 molecule driven by femtosecond laser pulses is theoreticaly studied by using the time-dependent quantum wave packet method. Both the internuclear distance-and velocity-dependent density functions are calculated and discussed. It is demonstrated that the interference pattern is determined by the phase difference and the delay time between two pump pulses. With two identical pulses with a delay time of 305 fs and a FWHM of 20 fs, more interference fringes can be observed, while with two pump pulses with a delay time of 80 fs and a FWHM of 20 fs, only a few interference fringes can be observed.

A numerical study on the generation of a distinct type of nonlinear internal wave packet in the South China Sea

A distinct type of nonlinear internal-wave packet, with the largest internal solitary wave in the middle of the packet, was regularly observed in the South China Sea during the Asian Seas International Acoustics Experiment in 2001. Data analysis shows that the occurrence of the distinct internal wave packet is closely related with the occurrence of lower-high internal tides; the internal tides are mixed in the experimental area and, thus, there is diurnal inequality between the heights of two neighboring internal tides. Modeling of internal tides and internal solitary waves in a shoaling situation suggests that this type of wave packet can be generated in the South China Sea by the large shoaling of internal solitary waves and internal tides. Both the internal solitary waves and the internal tides come from the direction of Luzon Strait. The initial large internal solitary waves contribute to the occurrence of the largest internal solitary wave in the middle of the packet and the waves behind the largest intemal solitary wave, while the shoaling internal tides bring about the nonlinear internal waves in front of the largest internal solitary wave via interaction with the local shelf topography.

Large-scale edge waves generated by a moving atmospheric pressure

Long waves generated by a moving atmospheric pressure distribution, associated with a storm, in coastal region are investigated numerically. For simplicity the moving atmospheric pressure is assumed to be moving only in the alongshore direction and the beach slope is assumed to be a constant in the on-offshore direction. By solving the linear shallow water equations we obtain numerical solutions for a wide range of physical parameters, including storm size （2a）, storm speed （U）, and beach slope （a）. Based on the numerical results, it is determined that edge wave packets are generated if the storm speed is equal to or greater than the critical velocity, Ucr, which is defined as the phase speed of the fundamental edge wave mode whose wavelength is scaled by the width of the storm size. The length and the location of the positively moving edge wave packet is roughly Ut/2 〈 y 〈 Ut, where y is in the alongshore direction and t is the time. Once the edge wave packet is generated, the wavelength is the same as that of the fundamental edge wave mode corresponding to the storm speed and is independent of the storm size, which can, however, affect the wave amplitude. When the storm speed is less than the critical velocity, the primary surface signature is a depression directly correlated to the atmospheric pressure distribution.

Periodic oscillation and fine structure of wedge-induced oblique detonation waves

An oblique detonation wave for a Mach 7 inlet flow over a long enough wedge of 30 turning angle is simulated numerically using Euler equation and one-step rection model.The fifth-order WENO scheme is adopted to capture the shock wave.The numerical results show that with the compression of the wedge wall the detonation wave front structure is divided into three sections：the ZND model-like strcuture,single-sided triple point structure and dual-headed triple point strucuture.The first structure is the smooth straight,and the second has the characteristic of the triple points propagating dowanstream only with the same velocity,while the dual-headed triple point structure is very complicated.The detonation waves facing upstream and downstream propagate with different velocities,in which the periodic collisions of the triple points cause the oscillation of the detonation wave front.This oscillation process has temporal and spatial periodicity.In addition,the triple point trace are recorded to obtain different cell structures in three sections.