差分吸收光谱法测量大气痕量气体浓度误差分析及改善方法

差分吸收光谱技术(DOAS)中采用线性最小二乘拟合方法,用痕量气体标准差分吸收截面对测量得到的差分吸收光谱进行拟合,得出大气中痕量气体的浓度.计算结果的准确性不仅取决于光谱的测量精度,而且受标准差分吸收截面以及仪器函数和温度等诸多因素的影响.详细地分析了计算误差的产生原因,提出了用高浓度样品池得到标准吸收截面的方法,针对光谱固有结构,以及温度对标准吸收截面的影响,改进了浓度反演算法.大量的实验表明,综合运用上述方法,即便对低浓度的样气,相对测量误差也能降低到10%以下.     

Co-P非晶态合金电子性质和局域结构的理论研究

根据Co P非晶态合金结构的短程有序和结构中可能存在P -P相互作用的实验事实 ,选择了单磷原子簇模型ConP(n =1～ 5 )和双磷原子簇模型ConP2 (n =1～ 4 ) ,用密度泛函理论方法对其进行计算 .结果表明 ,在单磷Co2 P( 2 ) 、Co3 P( 1) 及Co4P( 2 ) 模型体系中 ,Co原子供给P原子电子 ,与电负性规则一致 ,同时Co和P之间具较强化学作用 ,可以形成稳定的原子簇 ;而在双磷和单磷原子簇Co5P( 1) 模型体系中 ,形成的原子簇不稳定 ,采用单磷Co2 P( 2 ) 、Co3 P( 1) 及Co4P( 2 ) 模型能较好地反映Co P非晶态合金的结构特点 .     

On the stability of Riemannian manifold with parallel spinors

Inspired by the recent work [HHM03], we prove two stability results for compact Riemannian manifolds with nonzero parallel spinors. Our first result says that Ricci flat metrics which also admit nonzero parallel spinors are stable (in the direction of changes in conformal structures) as the critical points of the total scalar curvature functional. Our second result, which is a local version of the first one, shows that any metric of positive scalar curvature cannot lie too close to a metric with nonzero parallel spinor. We also prove a rigidity result for special holonomy metrics. In the case of SU(m) holonomy, the rigidity result implies that scalar flat deformations of Calabi-Yau metric must be Calabi-Yau. Finally we explore the connection with a positive mass theorem of [D03], which presents another approach to proving these stability and rigidity results. Dedicated to Jeff Cheeger for his sixtieth birthday     

Laser-induced damage of Ta2O5/SiO2 narrow-band interference filters under different 1064 nm Nd:YAG laser modes

The laser-induced damage (LID) behavior of narrow-band interference filters was investigated with a Nd:YAG laser at 1064 nm under single-pulse mode and free-running mode. The absorption measurement of such coatings was performed with surface thermal lensing (STL) technique. The damage morphologies under the two different laser modes were also studied in detail. It was found that all the filters exhibited a pass-band-center-dependent absorption and laser-induced damage threshold (LIDT) behavior, but the damage morphologies were diverse. The explanation was given with the analysis of the electric field distribution and the operational behavior of the irradiation laser.     

A theoretical study of the ion pair SN2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism

This paper is devoted to a detailed theoretical study of an ion pair S_N2 reaction LiNCO+CH₃F in the gas phase and in solution at the level of MP2(full)/6-31+G**//HF/6-31+G**. Two possible reaction mechanisms, inversion and retention, are discussed. There are eight possible reaction pathways. The inversion mechanism is more favorable no matter in the gas phase or in solution based on analyses of the transition structures. Methyl isocyanate should form preferentially in the gas phase and more stable methyl cyanate is the main product in solution. The retardation of the reaction in solvents was attributed to the difference in solvation in the separated reactants and in the transition state.     

Ultraviolet Luminescence in Mg0.12Zn0.88O Alloy Films

We investigate the origin of ultraviolet （UV） emission from Mg0.12 Zn0.88 O alloy thin films with a wurtzite structure fabricated on c-plane Al2O3 substrates by plasma assisted molecular beam epitaxy. At room temperature, the absorption edge and UV emission band of the Mg0.12Zn0.88O film shift to high-energy side compared with ZnO films. Temperature dependence of the photoluminescence spectra shows that the UV emission is composed of free exciton and neutral donor bound exciton emissions. Two-step dissociation processes of the UV emission are observed with the increasing temperature. The thermal quenching mechanism is attributed to the dissociation of the free exciton from the neutral donor bound exciton in the low temperature region and the dissociation of free electron and hole from the free exciton in the high temperature region.     

Interpretation and quality of the tilted axis cranking approximation

Comparing with the exact solutions of the model system of one and two particles coupled to an axial rotor, the quality of the semi classical tilted axis cranking approximation is investigated. Extensive comparisons of the energies and M1 and E2 transition probabilities are carried out for the lowest bands. Very good agreement is found, except near band crossings. Various recipes to take into account finite K within the frame of the usual principal axis cranking are included into the comparison. A set of rules is suggested that permits to construct the excited bands from the cranking configurations, avoiding spurious states.