Franck-Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects

A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectrum of the anion SO. Geometry optimizations and harmonic vibrational frequency calculations have been performed on the XA(1) state of SO2 and (XB1)-B-2 state of SO2. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of SO2. The theoretical spectra obtained by employing CCSD(T)/6-31 I+G(2d,p) values are in excellent agreement with the experiment. In addition, the equilibrium geometric parameters, r(c)(OS) = 0.1508 +/- 0.0005 nm and theta(e)(O-S-0) = 113.5 +/- 0.5 degrees, of the (XB1)-B-2 state of SO2, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. (c) 2005 Elsevier B.V. All rights reserved.

The geometry of the NO2- anion: ab initio calculations and Franck-Condon analysis

Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over bar (2)A(1) state of NO2 and (X) over bar (1)A(1) state of NO2-. Franck-Condon analyses and spectral simulations were carried out on the NO2((X) over bar (2)A(1))-NO2-((X) over bar (1)A(1)) photo detachment process. In addition, the equilibrium geometry parameters, r(NO)= 1.248 +/- 0.005 Angstrom and angle(ONO) 116.8 +/- 0.5degrees, of the (X) over bar (1)A(1) state of NO2-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. Our conclusions regarding the anion geometry suggest a reinterpretation of the results of Woo et al. (C) 2004 Published by Elsevier B.V.

Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis

A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectra of HCF- and CF2- radicals. Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over tilde (1)A' state of HCF and (X) over tilde (2)A" state of HCF-, and (X) over tilde (1)A(1) state of CF2 and (X) over tilde B-2(1) state of CF2-. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of HCF- and CF2- respectively. The theoretical spectra obtained by employing B3LYP/6-311 + G(2d,p) values are in excellent agreement with the observed ones. In addition, the equilibrium geometry parameters, R(CF) = 0.1475 +/- 0.0005 nm, of the (X) over tilde (2)A" state of HCF-, and r(FC) = 0.1425 +/- 0.0005 nm and angle(FCF) = 100.5 +/- 0.5degrees, of the (X) over tilde B-2(i) state of CF2-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. (C) 2003 Elsevier B.V. All rights reserved.

Information system for ICP-AES in Windows environment

An information system for inductively coupled plasma atomic emission spectrometry (TCP-BES) in MS Windows environment was developed based on the previous work in the laboratory. The system contains the data of about 28 000 spectral lines and a function of ICP spectral simulation,so it would be very helpful for line selection. The system also contains the Kalman filter and factor analysis programmes written with MS Visual Basic(version 4.0), which can be used for spectral interference correction and peak position optimization. A large amount of real spectral scanning data of rare earth elements were included in the system for user's references. All these characteristics made the system more useful and practical.

Effects of Subgrid-Scale Modeling on Time Correlations in Large Eddy Simulation

The effects of the unresolved subgrid-scale (SGS) motions on the energy balance of the resolved scales in large eddy simulation (LES) have been investigated actively because modeling the energy transfer between the resolved and unresolved scales is crucial to constructing accurate SGS models. But the subgrid scales not only modify the energy balance, they also contribute to temporal decorrelation of the resolved scales. The importance of this effect in applications including the predictability problem and the evaluation of sound radiation by turbulent flows motivates the present study of the effect of SGS modeling on turbulent time correlations. This paper compares the two-point, two-time Eulerian velocity correlation in isotropic homogeneous turbulence evaluated by direct numerical simulation (DNS) with the correlations evaluated by LES using a standard spectral eddy viscosity. It proves convenient to express the two-point correlations in terms of spatial Fourier decomposition of the velocity field. The LES fields are more coherent than the DNS fields: their time correlations decay more slowly at all resolved scales of motion and both their integral scales and microscales are larger than those of the DNS field. Filtering alone is not responsible for this effect: in the Fourier representation, the time correlations of the filtered DNS field are identical to those of the DNS field itself. The possibility of modeling the decorrelating effects of the unresolved scales of motion by including a random force in the model is briefly discussed. The results could have applications to the problem of computing sound sources in isotropic homogeneous turbulence by LES

Effects Of Subgrid-Scale Modeling On Lagrangian Statistics In Large-Eddy Simulation

The application of large-eddy simulation (LES) to turbulent transport processes requires accurate prediction of the Lagrangian statistics of flow fields. However, in most existing SGS models, no explicit consideration is given to Lagrangian statistics. In this paper, we focus on the effects of SGS modeling on Lagrangian statistics in LES ranging from statistics determining single-particle dispersion to those of pair dispersion and multiparticle dispersion. Lagrangian statistics in homogeneous isotropic turbulence are extracted from direct numerical simulation (DNS) and the LES with a spectral eddy-viscosity model. For the case of longtime single-particle dispersion, it is shown that, compared to DNS, LES overpredicts the time scale of the Lagrangian velocity correlation but underpredicts the Lagrangian velocity fluctuation. These two effects tend to cancel one another leading to an accurate prediction of the longtime turbulent dispersion coefficient. Unlike the single-particle dispersion, LES tends to underestimate significantly the rate of relative dispersion of particle pairs and multiple-particles, when initial separation distances are less than the minimum resolved scale due to the lack of subgrid fluctuations. The overprediction of LES on the time scale of the Lagrangian velocity correlation is further confirmed by a theoretical analysis using a turbulence closure theory.

Compact finite difference - Fourier spectral method for three-dimensional incompressible Navier-Stokes equations

A new compact finite difference-Fourier spectral hybrid method for solving the three dimensional incompressible Navier-Stokes equations is developed in the present paper. The fifth-order upwind compact finite difference schemes for the nonlinear convection terms in the physical space, and the sixth-order center compact schemes for the derivatives in spectral space are described, respectively. The fourth-order compact schemes in a single nine-point cell for solving the Helmholtz equations satisfied by the velocities and pressure in spectral space is derived and its preconditioned conjugate gradient iteration method is studied. The treatment of pressure boundary conditions and the three dimensional non-reflecting outflow boundary conditions are presented. Application to the vortex dislocation evolution in a three dimensional wake is also reported.

Large-eddy simulation of turbulent collision of heavy particles in isotropic turbulence

The small-scale motions relevant to the collision of heavy particles represent a general challenge to the conventional large-eddy simulation (LES) of turbulent particle-laden flows. As a first step toward addressing this challenge, we examine the capability of the LES method with an eddy viscosity subgrid scale (SGS) model to predict the collision-related statistics such as the particle radial distribution function at contact, the radial relative velocity at contact, and the collision rate for a wide range of particle Stokes numbers. Data from direct numerical simulation (DNS) are used as a benchmark to evaluate the LES using both a priori and a posteriori tests. It is shown that, without the SGS motions, LES cannot accurately predict the particle-pair statistics for heavy particles with small and intermediate Stokes numbers, and a large relative error in collision rate up to 60% may arise when the particle Stokes number is near St_K=0.5. The errors from the filtering operation and the SGS model are evaluated separately using the filtered-DNS (FDNS) and LES flow fields. The errors increase with the filter width and have nonmonotonic variations with the particle Stokes numbers. It is concluded that the error due to filtering dominates the overall error in LES for most particle Stokes numbers. It is found that the overall collision rate can be reasonably predicted by both FDNS and LES for St_K>3. Our analysis suggests that, for St_K<3, a particle SGS model must include the effects of SGS motions on the turbulent collision of heavy particles. The spectral analysis of the concentration fields of the particles with different Stokes numbers further demonstrates the important effects of the small-scale motions on the preferential concentration of the particles with small Stokes numbers.

Spectral narrowing of negatively chirped femtosecond pulse by cross-phase modulation in a single-mode optical fiber

We demonstrate theoretically that the negatively chirped femtosecond laser pulse can be spectrally narrowed by cross-phase modulation. The new view is well Supported by numerical simulation. The negative chirp method in fibers might be useful in all optical wavelength switching applications. (c) 2005 Elsevier B.V. All rights reserved.

Improved uniformity of target illumination by combining a lens array and the technique of spectral dispersion

A scheme using a lens array and the technique of spectral dispersion is presented to improve target illumination uniformity in laser produced plasmas. Detailed two-dimensional simulation shows that a quasi-near-field target pattern, of steeper edges and without side lobes, is achieved with a lens array, while interference stripes inside the pattern are smoothed out by the use of the spectral dispersion technique. Moving the target slightly from the exact focal plane of the principal focusing lens can eliminate middle-scale-length intensity fluctuation further. Numerical results indicate that a well-irradiated laser spot with small nonuniformity and great energy efficiency can be obtained in this scheme. (c) 2007 American Institute of Physics.

Beam smoothing by lens array with spectral dispersion

A scheme of combining technology of lens array (LA) and smoothing by spectral dispersion (SSD) is introduced to improve the irradiation uniformity in laser fusion based on the earlier works on LA. The feasibility of the scheme is also analyzed by numerical simulation. It shows that a focal pattern with flat-top and sharp-edge profile could be obtained, and the irradiation nonuniformity can fall down from 14% with only LA to 3% with both SSD and LA. And this smoothing scheme is depended less on the incidence comparing to other smoothing methods. The preliminary experiment has demonstrated its effectiveness. (c) 2006 Elsevier B.V. All rights reserved.

Hole concentration test of p-type GaN by analyzing the spectral response of p-n(+) structure GaN ultraviolet photodetector

A new method to test the hole concentration of p-type GaN is proposed, which is carried out by analyzing the spectral response of p-n(+) structure GaN ultraviolet photodetector. It is shown that the spectral response of the photodetector changes considerably with reversed bias. It is found that the difference between photodetector's quantum efficiency at two wavelengths, i.e. 250 and 361 nm, varies remarkably with increasing reversed bias. According to the simulation calculation, the most characteristic change occurs at a reversed voltage under which the p-GaN layer starts to be completely depleted. Based on this effect the carrier concentration of p-GaN can be derived.

Simulation of light coupling enhancement and localization of transmission field via subwavelength metallic gratings

Surface plasmons(SPs) generated in nano metallic gratings on medium layer can greatly enhance the transmission field through the metallic gratings. The enhancement effect is achieved from lambda = 500 nm to near-infrared domain. The enhancement rate is about 110 % at the wavelength of about 6 10 nm and about 180 % at lambda = 700 nm and 740 nm where most kinds of thin film solar cells have a high spectral response. These structures should provide a promising way to increase the coupling efficiency of thin film solar cells and optical detectors of different wavelength response.

Computer simulation of a-Si : H/mu c-Si : H diphasic silicon solar cells

Based on our experimental research on diphasic silicon films, the parameters such as absorption coefficient, mobility lifetime product and bandgap were estimated by means of effective-medium theory. And then computer simulation of a-Si: H/mu c-Si: H diphasic thin film solar cells was performed. It was shown that the more crystalline fraction in the diphasic silicon films, the higher short circuit density, the lower open-circuit voltage and the lower efficiency. From the spectral response, we can see that the response in long wave region was improved significantly with increasing crystalline fraction in the silicon films. Taking Lambertian back refraction into account, the diphasic silicon films with 40%-50% crystalline fraction was considered to be the best intrinsic layer for the bottom solar cell in micromorph tandem.

Numerical simulation of nc-Si : H/c-Si heterojunction solar cells

AMPS simulator, which was developed by Pennsylvania State University, has been used to simulate photovoltaic performances of nc-Si:H/c-Si solar cells. It is shown that interface states are essential factors prominently influencing open circuit voltages (V-OC) and fill factors (FF) of these structured solar cells. Short circuit current density (J(SC)) or spectral response seems more sensitive to the thickness of intrinsic a-Si:H buffer layers inserted into n(+)-nc-Si:H layer and p-c-Si substrates. Impacts of bandgap offset on solar cell performances have also been analyzed. As DeltaE(C) increases, degradation of VOC and FF owing to interface states are dramatically recovered. This implies that the interface state cannot merely be regarded as carrier recombination centres, and impacts of interfacial layer on devices need further investigation. Theoretical maximum efficiency of up to 31.17% (AM1.5,100mW/cm(2), 0.40-1.1mum) has been obtained with BSF structure, idealized light-trapping effect(R-F=0, R-B=1) and no interface states.