Electronic structure and infrared spectrum of a W_n C^(0,±) (n = 1-6) cluster

WnC0＇± （n= 1-6） clusters are investigated by using the density functional theory （DFT） at the B3LYP/LANL2DZ level. We find that the neutral, anionic and cationic ground state structures are similar within the same size, and constituted by substituting a C atom for one W atom in the structures of Wn＋1 clusters. The natural bond orbital （NBO） charge analyses indicate that the direction of electron transfer is from the W atom to the 2p orbital of the C atom. In addition, the calculated infrared spectra of the WnC0＇± （n= 2-6） clusters manifest that the vibrational frequencies of neutral, anionic and cationic clusters are similar in a range of 80 cm-1-864 cm-1. The high frequency, strong peak modes are found to be an almost stretched deformation of the carbide atom. Finally, the polarizabilities of WnC0＇± （n= 1-6） clusters are also discussed.

MODIFICATION OF ABSORPTION SPECTRUM OF GaAs/AlGaAs QUANTUM WELL INFRARED PHOTODETECTOR BY POSTGROWTH ADJUSTMENT

Quantum well intermixing techniques modify the geometric shape of quantum wells to allow postgrowth adjustments.The tuning effect on the optical response property of a GaAs/AlGaAs quantum well infrared photodetector(QWIP) induced by the interdifussion of Al atoms was studied theoretically.By assuming an improvement of the heterointerface quality and an enhanced Al interdiffusion caused by postgrowth intermixings,the photoluminescence spectrum shows a blue-shifted,narrower and enhanced photoluminescence peak.The infrared optical absorption spectrum also shows the expected redshift of the response wavelength.However,the variation in the absorption peak intensity depends on the boundary conditions of the photo generated carriers.For high-quality QWIP samples,the mean free path of photocarriers is long so that the photocarriers are largely coherent when they transport across quantum wells.In this case,the enhanced Al interdiffusion can significantly degrade the infrared absorption property of the QWIP.Special effects are therefore needed to maintain and/or improve the optical properties of the QWIP device during postgrowth treatments.

Evaluation of Expression Recognition Function in Autism Spectrum Disorder Using Near-Infrared Spectroscopy

One of the characteristics of Autism Spectrum Disorder (ASD) is social disorder. The specificity of facial and expression recognition for people with ASD is gathering attention as a factor of this social disorder. The study examined the hemodynamic activities in the prefrontal cortex using near-infrared spectroscopy (NIRS) when a person with ASD performed an expression recognition task. The subjects were twenty males (18 - 22 years old) with ASD and without intellectual disabilities. Forty-five healthy males matched for age and sex were included as a control group. In both groups, the degree of autistic tendencies was evaluated using the Autism-Spectrum Quotient (AQ). Using eight standard emotional expressions of Japanese people, two expression recognition tasks were set. An NIRS was used to measure the prefrontal cortex blood mobilization during the expression-processing process. The AQ was significantly higher in the ASD group, while the rate of overall correct expression response was significantly lower (p &rho;= &minus;0.40 p < 0.001). In the automatic expression-processing task, no activation in the prefrontal cortex was found in either the ASD or the control group. In the conscious expression-processing task, the activation of the left and right lateral prefrontal cortex was weaker in the ASD group compared to the control group. Unlike in the control group, a mild activation of posterior prefrontal cortex was found in the ASD group. The expression-processing process of the ASD group was found to be different from that of the control group. NIRS was effective in detecting a brain function disorder in people with ASD during an expression-processing process.

Detection of Chlorpyrifos Residues in Akesu Red Fuji Apple based on Near Infrared Spectrum

[Objective] The paper was to explore a method for detecting chlorpyrifos residues in red Fuji apple. [Method] The original spectral data of apple samples sprayed with different volume fractions of chlorpyrifos were collected using near infrared spectrometer at the band of 4 000-10 000 cm^（-1）. The original spectra were pre-treated by a variety of methods, and partial least squares（PLS） model was established for predictive analysis. [Result] Near infrared spectrum showed sensitivity to apple samples sprayed with different volume fractions of chlorpyrifos, but had low precision on pesticide-free samples. Data of blank control group were further eliminated for modeling prediction. The results showed that the results were the best when pre-treated with first derivative（FD）： R=0.987 9; the square error of prediction（SEP） was 0.173 6; the root-mean-square error of cross-validation（RMSECV） was 0.120 5; and the precision was 0.923 4. [Conclusion] Near infrared spectrum can better predict chlorpyrifos residue, providing a new method for detecting chlorpyrifos residues in Akesu red Fuji apple.

Preparation of Ultrafine SiO2 Powder from Rice Husk and Properties of Its Infrared Spectrum

This paper discussed impact of temperature on the size distribution in preparing ultrafine silica from rice husk.The samples prepared were analyzed with infrared spectrum,and the relation between the particle size and intensity of characteristic absorption peak of IR at center around 1 100 cm-1 was disscussed with the baseline method.Results show that when the temperature is 650 ℃ and roasting time is 11 h,at optimal reaction conditions,the size distribution of the ultrafine silica powder prepared is relatively concentrated,and the average particle size is 199.5 nm.Moreover,the characteristic absorption band of IR is broadening gradually along with particle size decreasing.

檀香木与非洲螺穗木的构造及GC-MS和FT-IR辨析

为了解决不良商家常以非洲螺穗木冒充檀香木的市场乱象,从构造特征、气相色谱-质谱联用(GC-MS)及傅里叶红外光谱(FT-IR)特征三方面对檀香木和非洲螺穗木进行了辨析。从木材构造特征角度详细阐述了檀香木和非洲螺穗木的主要辨别要点:檀香木心材为黄褐色,非洲螺穗木心材呈褐色且有黑色条纹;檀香木几乎全部为单管孔,管孔内未见树胶,而非洲螺穗木管孔除单管孔外,还具有径列复管孔和少数管孔团,且心材管孔具有树胶;檀香木的木射线宽1~2列,主为2列,木射线组织类型多为异Ⅱ型,而非洲螺穗木木射线以单列为主,木射线组织类型为同形及异Ⅲ型;檀香木的轴向薄壁组织以星散状为主,而非洲螺穗木的轴向薄壁组织呈不规则、断续的切线状或星散聚合。用95%乙醇超声提取1 h檀香木与螺穗木木粉,GC-MS研究显示:檀香木与非洲螺穗木总离子流图存在一定区别,檀香木出峰时间主要集中在23~27 min,非洲螺穗木出峰时间主要集中在31~34 min;檀香木主要化学成分为α-檀香醇、β-檀香醇、反式-α-檀香醇、月桂酸乙酯和黏蒿三烯,其中相对含量最高的是α-檀香醇,而非洲螺穗木提取出的主要化学成分为2-莰烯、1H-环戊烯并[b]喹啉-9-胺,2,3,5,6,7,8-六氢化-、维生素A和雄烯二酮,维生素A的相对含量最高。通过FT-IR研究发现,檀香木和非洲螺穗木在600~1 000 cm-1范围内差异显著,檀香木的891~899和663~669 cm-1吸收峰均不明显,而非洲螺穗木在这两处均有明显的吸收峰,在748 cm-1处檀香木未出现代表纤维素的一个峰值,而非洲螺穗木在此处具有一个小的波峰。

Signature of symmetry of laterally coupled quantum dots in far-infrared spectrum

We study the effect of structure asymmetry on the energy spectrum and the far-infrared spectrum （FIR） of a lateral coupled quantum dot. The calculated spectrum shows that the parity break of coupled quantum dot results in more coherent superpositions in the low-lying states and exhibits unique anti-crossing in the two-electron FIR spectrum modulated by a magnetic field. We also find that the Coulomb correlation effect can make the FIR spectrum of coupled quantum dot without strict parity deviate greatly from Kohn theorem, which is just contrary to the symmetric case. Our results therefore suggest that FIR spectrum may be used to determine the symmetry of coupled quantum dot and to evaluate the degree of Coulomb interaction.

Classification and spectrum optimization method of grease based on infrared spectrum

The infrared(IR)absorption spectral data of 63 kinds of lubricating greases containing six different types of thickeners were obtained using the IR spectroscopy.The Kohonen neural network algorithm was used to identify the type of the lubricating grease.The results show that this machine learning method can effectively eliminate the interference fringes in the IR spectrum,and complete the feature selection and dimensionality reduction of the high-dimensional spectral data.The 63 kinds of greases exhibit spatial clustering under certain IR spectrum recognition spectral bands,which are linked to characteristic peaks of lubricating greases and improve the recognition accuracy of these greases.The model achieved recognition accuracy of 100.00%,96.08%,94.87%,100.00%,and 87.50%for polyurea grease,calcium sulfonate composite grease,aluminum(Al)-based grease,bentonite grease,and lithium-based grease,respectively.Based on the different IR absorption spectrum bands produced by each kind of lubricating grease,the three-dimensional spatial distribution map of the lubricating grease drawn also verifies the accuracy of classification while recognizing the accuracy.This paper demonstrates fast recognition speed and high accuracy,proving that the Kohonen neural network algorithm has an efficient recognition ability for identifying the types of the lubricating grease.

Effects of Size and Microstructures on Infrared Spectra of Pyrolusites

Nanofibrous pyrolusite （β-MnO2） was synthesized. The particle shape changes from nanofibers to nanoparticles after grinding, and the phase structure does not change. The local environment around the central manganese ion has a slight change in nanoparticles related to nanofibers. Fourier transform infrared （FTIR） spectra showed that A2u mode frequency shifts from 514 cm-1 to 574 cm-1 to 617 cm-1 gradually while the particle shape and size change from long nanofibers to short fibers and to nanoparticles. The extra vibrational band that is unpredicted by factor group analysis originates from the contribution of A2u mode of the particles with different sizes and shapes in the studied sample. On the basis of Rietveld refinement analysis of XRD profiles and the FTIR spectra, we think that two kinds of MnO6 octahedral geometries, i.e., 4 long＋2 short and 4 short＋2 long, could exist in pyrolusites synthesized by different route. The maximum vibrational frequency in the FTIR spectra of pyrolusites is sensitive to these micro-structures. Assignment of four vibrational bands in the middle and far infrared region has been made.

基于变量重要度指数和FT-IR光谱的食用油分类研究

在对变量数远大于样本数的红外/近红外光谱数据进行分析时,经常需要对变量进行筛选或降维,为此提出了基于变量重要度指数的离散粒子群优化算法,并应用于五种食用油的偏最小二乘判别分析。变量的重要度指数为偏最小二乘回归系数和光谱纯度的乘积。在粒子群优化算法的初始化阶段引入变量重要度指数,利用轮盘赌算法增大选中重要度大的变量的概率,并且不减少种群的随机性。77个食用油样本的分类实验结果表明,与全变量偏最小二乘和经典粒子群优化算法相比,基于变量重要度指数的离散粒子群优化算法收敛速度较快,并在一定程度上避免了陷入局部最优,利用FT-IR光谱技术并结合化学计量学建立模型是一种有效的食用油分类分析方法。

Crystal microstructure, infrared absorption, and microwave electromagnetic properties of (La_(1-x)Dy_x)_(2/3)Sr_(1/3)MnO_3

The manganite perovskite polycrystal samples of （La1-xDyx）2/3Sr1/3MnO3 （x = 0, 0.1, 0.2, 0.35, and 0.5） doped with Dy were prepared by solid state reaction in atmosphere to measure their X-ray diffraction （XRD） patterns, scanning electric microscope （SEM） images, infrared absorption spectra, and microwave electromagnetic properties. The displacement of the XRD peaks of the samples was found, and the 2θ increases from 0.05o to 0.5o. The grains of undoped La2/3Sr1/3MnO3 not only have the greatest size, but also the most regular shape. The size of the grains decreases as the Dy doping content increases from 0 to 0.5. The infrared absorption spectra of all samples were measured at room temperature. An absorption peak corresponding to the stretching vibration mode of Mn-O bonds appears within the range of 591-629 cm-1. The absorption peak shifts from a higher frequency to a lower one with the decrease of the average ionic radius of A-site. The frequency de- pendence of microwave-absorbing properties, imaginary components of the complex magnetic permeability μ＂ and dielectric permeability ε＂ for all samples was measured at room temperature from 8 to 13 GHz. The results show that the loss of microwave absorption can be attrib- uted to both the magnetic and electric losses. The increase of Dy content not only enhances the microwave absorption but also causes the displacement of the absorption peaks.

EXPERIMENTAL STUDY ON THE INFRARED RADIATION CHARACTERISTICS FROM HOT JET

An experimental study on infrared radiation from the hot jet by means of model test is presented. The infrared detection system of the universal infrared instruments. the testing method and experimental results of infrared radiation from the hot jet are introduced. The space distribution of infaed radiant energy. the spectrum of infrared radiation from the hot jet. the distribution of the radiant energy of the hot jet against the wavebands and the characteristic difference of the hot jet radiaton between the 2-D jet tube and the circular jet tube are obtained. It is indicated that the testing system and the method are valid and the results are in accord with the theoretical analysis.

Inspections of Mobile Phone Microwaves Effects on Proteins Secondary Structure by Means of Fourier Transform Infrared Spectroscopy

In this study the effects of microwaves on the secondary structure of three typical proteins have been investigated. A set of samples of lysozyme, bovine serum albumin and myoglobin in D2O solutions were exposed for 8 hours to mobile phone microwaves at 900 MHz at a magnetic field intensity around 16 mA/m. The relative effects on the secondary structure of the proteins were studied by means of Fourier Transform Infrared Spectroscopy. An increase of the amide I band intensity in the secondary structure of the proteins was observed after the microwaves exposure. Furthermore, a weak shift of the amide I mode of bovine serum albumin and a heavier shift of the amide I of myoglobin occurred after the exposure. In addition, a clear increasing of the β-sheet components with respect to the α-helix content was observed in the spectra of bovine serum albumin and myoglobin after the exposure, suggesting the hypothesis of the formation of aggregates.

Infrared Spectroscopic and Theoretical Studies on Cobalt(Ⅱ) Complex of Maleinitriledithiolate and 4, 4′-Dimethyl-2, 2′-bipyridine

The complete experimental IR spectra and vibrational analysis of the title complex Co(mnt)(dmbpy) were reported in this paper. The results show that the complex molecule has a planar geometry belonging to point group C 2v and ground electronic state with spin quartet. A new method for analyzing vibrational spectra of complicated molecule is established. The essential of this method is to point out main fixed points and pivotal vibrational units in assignment for each fundamental band. Two new symbols η (heaving along the specified direction) and M (midpoint of a bond or unit) were defined for describing the vibrational modes accurately.

Modeling co-seismic thermal infrared brightness anomalies in petroliferous basins surrounding the North and East of the Qinghai–Tibet Plateau

Co-seismic gas leakage usually occurs on the edge of seismic faults in petroliferous basins,and it may have an impact on the local environment,such as the greenhouse effect,which can cause thermal infrared brightness anomalies.Using wavelet transform and power spectrum estimation methods,we processed brightness temperature data from the Chinese geostationary meteorological satellite FY-C/E.We report similarities between the co-seismic thermal infrared brightness(CTIB)anomalies before,during and after earthquakes that occurred at the edges of the Sichuan,Tarim,Qaidam,and Junggar basins surrounding the North and East of the Qinghai–Tibet Plateau in western China.Additionally,in each petroliferous basin,the area of a single CTIB anomaly accounted for 50%to 100%of the basin area,and the spatial distribution similarities in the CTIB anomalies existed before,during and after these earthquakes.To better interpret the similarities,we developed a basin warming effect model based on geological structures and topography.The model suggests that in a petroliferous basin with a subsurface gas reservoir,gas leakage could strengthen with the increasing stress before,during,and even after an earthquake.The accumulation of these gases,such as the greenhouse gases CH4 and CO2,results in the CTIB anomalies.In addition,we conclude that the CTIB anomalies are strengthened by the high mountains(altitude^5000 m)around the basins and the basins’independent climatic conditions.This work provides a new perspective from which to understand the CTIB anomalies in petroliferous basins surrounding the North and East of the Qinghai–Tibet Plateau.

Nanosecond-time-resolved infrared spectroscopic study of fast relaxation kinetics of protein folding by means of laser-induced temperature-jump

Elucidating the initial kinetics of folding pathways is critical to the understanding of the protein folding mechanism. Transient infrared spectroscopy has proved a powerful tool to probe the folding kinetics. Herein we report the construction of a nanosecond laser-induced temperature-jump （T-jump） technique coupled to a nanosecond timeresolved transient mid-infrared （mid-IR） spectrometer system capable of investigating the protein folding kinetics with a temporal resolution of 50 ns after deconvolution of the instrumental response function. The mid-IR source is a liquid N2 cooled CO laser covering a spectral range of 5.0μm （2000 cm^-1）-6.5μm （1540 cm^-1）. The heating pulse was generated by a high pressure H2 Raman shifter at wavelength of 1.9μm. The maximum temperature-jump could reach as high as 26±1℃. The fast folding/unfolding dynamics of cytochrome C was investigated by the constructed system, providing an example.

Infrared Absorption Spectra of Serpentine Cat's Eye from Sichuan Province of China

Infrared （IR） absorption spectra and X-ray powder diffraction （XRD） patterrns of sexpenfine cat＇s eye from Sichuan Province have been investigated, and infrared absorption bands of the serpentine have been assigned in this paper. The results indicate that the bands near 3 600 - 3 700 cm^-1 belong to the stretching absorption band VOH, the bands in 948 - 1 100 cm^-1 axe assigned to the stretching vibraling band Usvo, and the bands at 600 570 and 440 cm^-1 respectively belong to the bending vibration band VOH, δMg-O and δSi-O. The serpentine cat＇ s eye includes two types： chrysotile and antigorite. Chrysotile has a sharp and intensive band at 3 688 cm^-1 and a weak band at 3 643 cm^-1 , while antigorite has only one intensive band in the region. At vibration band VSi-O, chrysotile and antigorite have a similar feature at 1 071 cm^-1, but the band at 980 cm^-1 in anfigorite has been split into two bands in chrysotile - a strong one at 1 027 cm^-1 and a weak one at 949 cm^-1. In addition, antigorite has a characteristic bending vibrating band δMg-O at 570 cm^-1. Based on the analysis of the feature of crystal structure, their IR differences axe well explained.

Identifying Gas-Washing and Water-Washing of Oil Reservoirs by Fluorescence and Infrared Spectra of Single Oil Inclusion

Samples in the two oil fields with reported gas-washing and water-washing were collected for fluid inclusion analysis.Micro-fluorescence and Fourier infrared spectra of single oil inclusions were measured to study the different effects of gas-washing and water-washing on oil compositions.The results show that spectral parameter QF_(535)values of the oils altered by gas-washing were expanded toward decreasing and increasing,respectively.The CH_(2)/CH_(3)distribution range ratio does not expand significantly,but the peak values are averaged.And the distribution of H_(2)O/Alkanes has no change.The QF_(535)values of the oils affected by water-washing increased towards the increase direction,and the distribution ranges of both CH_(2)/CH_(3)and H_(2)O/Alkanes increase significantly.The changes of QF_(535)in light oil reservoirs altered by gas-washing and CH_(2)/CH_(3)in heavy oil reservoirs by water-washing are not obvious.Therefore,two spectral parameter distribution trend charts of light and heavy oil reservoirs are summarized to discriminate the gas-washing and water-washing processes.This study is of great practical significance to utilize fluid inclusion analysis to restructure stages and processes of petroleum accumulation.

Infrared emissivity of transition elements doped ZnO

Infrared emissivity was studied in Zno.99Mo.olO （M is Mn, Fe or Ni） and Znl_xCoxO （x=0.01, 0.02, 0.03 and 0.04） powders synthesized by solid-state reaction at various temperatures. XRD patterns confirm the wurtzite structure of the prepared samples. No peaks of other phases arising from impurities are detected in Mn- and Co-doped ZnO, hut the peaks of ZnFe204 and NiO are observed in Zno.99Feo.010 and Zno.99Nio.o10. The SEM observations indicate that with larger grain sizes than those of Zn0.99Feo.010 and Zno.99Ni0.010, Co-doped ZnO exhibits smooth grain surfaces. The infrared absorption spectra show that infrared absorptions related to oxygen in Zn0.99M0.010 are much stronger than those in Co-doped ZnO. Co ions are dissolved into the ZnO lattice with Co2＋ state from XPS spectra analysis. The infrared emissivity results imply that the emissivity of Zno.99Ni0.010 is the highest （0.829） and that of Zno.99C00.010 is the lowest （0.784） at 1 200 ℃. The emissivity of Zno.99Co0.010 decreases to the minimum （0.752） at 1 150 ℃ and then increases with growing calcination temperature. As the Co doping content grows, the emissivity of Co-doped ZnO calcined at 1 200 ℃ falls to 0.758 in the molar fraction of 3% and then ascends.

Density Functional Theory Study of Infrared and Ultraviolet Spectra of Urea L-Malic Acid

Urea L-malic acid, a new second order nonlinear optical crystal, was studied using density functional theory （DFT）. PBEPBE/6-31＋G（d,p） method, the optimal method for comparing the results from the several DFT methods, was chosen to study the molecular structure. Infrared and ultraviolet-visible spectra were obtained and compared with experiments. The ultraviolet-visible spectrum was also analyzed by the molecular orbital population. The geometries, and the infrared and ultraviolet-visible spectra in water were studied using DFT methods in combination with the polarized continuum model to predict the perturbations by the solvent effect.