Molecular collisions:From near-cold to ultra-cold

In the past two decades,the revolutionary technologies of creating cold and ultracold molecules have provided cutting-edge experiments for studying the fundamental phenomena of collision physics.To a large degree,the recent explosion of interest in the molecular collisions has been sparked by dramatic progress of experimental capabilities and theoretical methods,which permit molecular collisions to be explored deep in the quantum mechanical limit.Tremendous experimental advances in the field have already been achieved,and the authors,from an experimental perspective,provide a review of these studies for exploring the nature of molecular collisions occurring at temperatures ranging from the Kelvin to the nanoKelvin regime,as well as for applications of producing ultracold molecules.

Loss of cold atoms due to collisions with residual gases in free flight in a magneto-optical trap

The loss rate of cold atoms in a trap due to residual gas collisions differs from that in a free state after the cold atoms are released from the trap. In this paper, the loss rate in a cold rubidium-87 atom cloud was measured in a magneto-optical trap （MOT） and during its free flight. The residual gas pressure was analyzed by a residual gas analyzer, and the pressure distribution in a vacuum chamber was numerically calculated by the angular coefficient method. The decay factor, which describes the decay behavior of cold atoms due to residual gas collisions during a free flight, was calculated. It was found that the decay factor agrees well with theoretical predictions under various vacuum conditions.

Corona Discharge Ion Mobility Spectrometry of Ten Alcohols

Ion mobility spectra for ten alcohols have been studied in an ion mobility spectrometry apparatus equipped with a corona discharge ionization source. Using protonated water cluster ions as the reactant ions and clean air as the drift gas, the alcohols exhibit different product ion characteristic peaks in their ion mobility spectra. The detection limit for these alcohols is at low concentration pmol/L level according to the concentration calibration by exponential dilution method. Based on the measured ion mobilities, several chemical physics parameters of the ion-molecular interaction at atmosphere were obtained, including the ionic collision cross sections, diffusion coefficients, collision rate constants, and the ionic radii under the hard-sphere model approximation.

Ab initio calculation on accurate analytic potential energy functions and harmonic frequencies of c^3∑g^＋ and B^1-Пu states of dimer 7Li2

The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.

Total cross sections for electrons scattering from simple molecules containing the larger atom sulfur at 30-5000eV

A complex optical model potential modified by the concept of bonded atom, which takes into consideration the overlapping effect of electron clouds, is employed to calculate the total cross sections for electrons scattering from simple molecules （SO2, H2S, OCS, CS2 and SO3） containing the larger atom, sulfur, at 30-5000eV by using the additivity rule model at Hartree-Fock level. The quantitative molecular total cross section results are compared with those obtained in experiments and other calculations wherever available, and good agreement is obtained. It is shown that the additivity rule model together with the complex optical model potential modified by the concept of bonded atom can give the results closer to the experiments than the one unmodified by it. So, the introduction of bonded-atom concept in complex optical model potential betters the accuracy of the total cross section calculations of electrons from the molecules containing the larger atom, sulfur.

A modification potential method of calculating total cross sections of electrons scattering from complex molecules C2H6, C2F6, C6H6 and C6F6 at 100 eV-5000 eV

A complex optical model potential modified by incorporating the concept of bonded atom, which takes into consideration the overlapping effect of electron clouds between two atoms in a molecule, is first employed to calculate the total cross sections for electrons scattering from such complex molecules as C2H6, C2F6, C6H6 and C6F6 using the aclditivity rule model at Hartree-Fock level over the energy range from 100 eV to 5000 eV. The total cross sections are quantitatively compared with those obtained by experiments wherever available, and they are in good agreement with each other over a wide energy range. It is shown that the modified potential together with the additivity rule model is completely suitable for the calculation of total cross sections of electrons scattering from such complex molecules as C2H6, C2F6, C6H6 and C6F6 above 200 eV-300 eV.

A Correlation Potential Method for Electron Scattering Total Cross Section Calculations on Several Diatomic and Polyatomic Molecules over Energy Range 10～5000eV

A complex optical model potential correlated by the concept of bonded atom, which considers the overlapping effect of electron clouds between two atoms in a molecule, is firstly employed to calculate the total cross sections for electron scattering on several molecules (NH3, H2O, CH4, CO, N2, O2, and C2H4) over the energy range 10 ～ 5000 eV using the additivity rule model at Hartree-Fock level. The difference between the bonded atom and the free one in states is that the overlapping effect of electron clouds of bonded atoms in a molecule is considered. The quantitative total cross sections are compared with the experimental data and with the other calculations wherever available and good agreement is obtained over the energy range 10 ～ 5000 eV. It is shown that the correlated calculations are much closer to the available experimental data than the uncorrelated ones at lower energies, especially below 500 eV. Therefore,considering the overlapping effect of electron clouds in the complex optical model potential could be helpful for the better accuracy of the total cross section calculations of electron scattering from molecules.

A Modified Potential Method for Electrons Scattering Total Cross Section Calculations on Several Molecules at 30 ～ 5000 eV： CF4, CCl4, CFCl3, CF2Cl2, and CF3Cl

A complex optical model potential modified by the concept of bonded atom, which takes into consideration the overlapping effect of electron clouds between two atoms in a molecule, is employed to calculate the total cross sections （TCS5） for electrons scattering from several molecules （CF4, CCl4, CFCl3, CF2 Cl2, and CF3 Cl） over an incident energy range 30 - 5000 eV using the additivity rule model at Hartre-Fock level. The quantitative TCS5 are compared with those obtained by experiments and other theories wherever available, and good agreement is obtained above 100 eV. It is shown that the modified potential can successfully calculate the TCS5 of electron-molecule scattering over a wide energy range, especially at lower energies.

N,N′-双-(2-羟基苯亚甲基)-烷基(芳基)甲二胺类化合物质谱研究

本文对双Schiff碱类化合物的质谱进行了研究,由于其结构的特殊性,质谱的裂解过程中出现一些特殊的碎片离子,它包括羟基氢的迁移、双键的转换以及分子结构重排等,为研究这类化合物的结构和性质提供了重要的信息。

超高分辨离子迁移谱技术及应用进展

近年来,随着大气压样品进样、离子源和离子操控等技术的发展,离子迁移谱已从化学战剂、爆炸物和毒品的专用检测技术迅速发展成为一种在分析领域广泛使用的技术。随着检测对象越来越复杂,对离子迁移谱的分析性能提出了更高要求,特别是对超高分辨能力的需求。本文首先介绍了超高分辨离子迁移谱的原理及技术进展,在此基础上,阐释其分辨能力的决定因素、优缺点等;然后,探讨其在生物分子构象分析中的应用及存在的问题;最后,展望了超高分辨离子迁移谱的未来发展趋势。

二极管激光探测法研究高振动NO_2与NH_3振动传能

用高分辨、高速、高灵敏度的二极管激光探测法研究了高振动激发的NO2分子与NH3分子的振动能量转移，YAG532um倍频光作为NO2的激发光源，红外二极管激光（约10μ）探测NH3ν2模被激发振转能级的时间分辨的吸收光谱.实验得到NO2与NH3气压比为1：5，1：1，2：1和5：1时NH3（0100；7；k）的激发速率分别为9．28、6．42、5．05和3．65×10－1ms－1·Pa－1.在NH3压力为133Pa时，有大约6％的高振动激发NO2能量转移到NH3ν2振动模，其它大部分转移到NH3的转动和平动能．文中讨论了振动激发的机理．

磁光阱中铯冷原子碰撞损失率系数的测量

利用磁光阱(MOT)技术获得了铯冷原子。通过观测磁光阱在装载过程中冷原子云荧光强度的变化,测量了不同俘获光功率下铯冷原子的碰撞损失率系数。在单个阱中完成了对碰撞损失率系数的测量。同时研究发现铯冷原子的碰撞损失率系数依赖于俘获光功率并随其增加而增大,该实验结果与Gallagher-Pritchard理论模型给出的结果一致,验证了辐射逃逸和精细结构交换碰撞是造成磁光阱中原子损失的主要原因,对于进一步提高磁光阱的俘获效率有重要意义。

Na2高位振动态与CO_2分子间碰撞能量转移的研究

利用受激发射抽运将Na2分子激发到Na2X1Σ＋g（33,11）高位振动态,研究了高激发Na2与CO2的态-态能量转移过程。窄线宽激光扫描Na2的X1Σ＋g（33,11）→A1Σ＋u（21,10）跃迁,测量它的透射光强,从吸收系数得到Na2X1Σ＋g（33,11）原生态布居数密度。利用高分辨率瞬时吸收测量技术,得到CO2基振动态（0000）上转动态的布居数密度。通过速率方程分析,在一次碰撞的条件下,得到了与高振动激发Na2碰撞产生CO2（0000）高转动态的速率系数。对于J=46~64,速率系数在4.5×10-12~6.5×10-13cm3s-1之间,相对于J态的Na2（ν″=33）的猝灭速率系数在2.3×10-11^9.1×10-11cm3s-1之间。实验数据表明,在Na2高位振动态与CO2的碰撞能量转移中,Na2激发态倒空对CO2转动能量的增加更有效。观察到了Na2高位振动态的多量子弛豫,得到了弛豫速率系数。