在COIL中BHP的HO2^-浓度对氯的利用率和激光功率的影响

对COIL中碱性过氧化氢(BHP)溶液中的HO2^-浓度进行了理论计算和实验测量。得到了HO2^-浓度随不同浓度的KOH和H2O2以及不同比例(体积)配比的变化规律,并做了不同浓度HO2^-对氯的利用率和激光输出功率影响的实验,获得的结果对优化BHP的配制和优化实验参数有较大的意义。     

在COIL中BHP的HO2－浓度对氯的利用率和激光功率的影响

对COIL中碱性过氧化氢(BHP)溶液中的HO2-浓度进行了理论计算和实验测量,得到了HO2-浓度随不同浓度的KOH和H2O2以及不同比例（体积）配比的变化规律,并做了不同浓度HO2-对氯的利用率和激光输出功率影响的实验,获得的结果对优化BHP的配制和优化实验参数有较大的意义。     

在COIL中BHP的HO2-浓度对氯的利用率和激光功率的影响

对COIL中碱性过氧化氢(BHP)溶液中的HO2-浓度进行了理论计算和实验测量,得到了HO2-浓度随不同浓度的KOH和H2O2以及不同比例(体积)配比的变化规律,并做了不同浓度HO2-对氯的利用率和激光输出功率影响的实验,获得的结果对优化BHP的配制和优化实验参数有较大的意义.     

在COIL中BHP的HO2－浓度对氯的利用率和激光功率的影响

 对COIL中碱性过氧化氢(BHP)溶液中的HO₂^-浓度进行了理论计算和实验测量,得到了HO₂^-浓度随不同浓度的KOH和H₂O₂以及不同比例（体积）配比的变化规律,并做了不同浓度HO₂^-对氯的利用率和激光输出功率影响的实验,获得的结果对优化BHP的配制和优化实验参数有较大的意义。     

在COIL中碘量变化与激光功率波形的关系

针对碘量在一定范围内变化对激光功率影响不敏感,采用碘量变化的方法,通过对大量的250mmol/s列管式射流氧发生器的出光实验的分析,得到了激光功率波形随碘量变化的实验规律.这一实验结果可用于根据功率波形变化来调节最佳碘量.并对其机理进行了理论分析.     

在COIL中碘量变化与激光功率波形的关系

针对碘量在一定范围内变化对激光功率影响不敏感,采用碘量变化的方法,通过对大量的250mmol/s列管式射流氧发生器的出光实验的分析,得到了激光功率波形随碘量变化的实验规律。这一实验结果可用于根据功率波形变化来调节最佳碘量。并对其机理进行了理论分析。     

碘密度对COIL激光频率的影响

假设处于碘原子同一电子能级的不同超精细子能级上的粒子处于热平衡状态,推导了化学氧碘激光器（COIL）中增益系数在饱和状态附近的表达式,分析了稳定激光振荡谱线的中心频率随碘密度变化的定性规律。     

列管型射流式O2(1△)发生器的COIL出光研究

采用列管型射流式O     

碘密度对COIL激光频率的影响

 假设处于碘原子同一电子能级的不同超精细子能级上的粒子处于热平衡状态,推导了化学氧碘激光器（COIL）中增益系数在饱和状态附近的表达式,分析了稳定激光振荡谱线的中心频率随碘密度变化的定性规律。     

在COIL中碘量变化与激光功率波形的关系

 针对碘量在一定范围内变化对激光功率影响不敏感,采用碘量变化的方法,通过对大量的250mmol/s列管式射流氧发生器的出光实验的分析,得到了激光功率波形随碘量变化的实验规律。这一实验结果可用于根据功率波形变化来调节最佳碘量。并对其机理进行了理论分析。     

The molecular structure and the analytical potential energy function of S2^- and S3^-

In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2IIg, the S3^- ground state is of 2B1 and S3^- has a bent （C2v） structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S3^- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S2^- has been derived according to the ab initio data through the least- squares fitting. The force constants and spectroscopic data for S2^- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3^- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.     

The properties of five highly conducting salts: (TMTSF)2X, X = PF6-, AsF6-, SbF6-, BF4- and NO3-, derived from tetramethyltetraselenafulvalene (TMTSF)

The properties of five new highly conducting salts of TMTSF, (TMTSF)₂X, X = PF₆^-, AsF₆^-, SbF₆^-, BF₄^- and NO₃^- are reported. The measurements include d.c. and m.w. conductivity, thermopower, optical reflectivity, magnetic susceptibility and ¹⁹F-NMR. Preliminary structural data indicate uniform donor stacks. Metal to insulator transitions in four materials occur below 20 K, where specific conductivities higher than 10⁵ (Ω-cm)^?1 are observed for two salts (X = PF₆^- and NO₃^-).     

KCl:OH-中O2-色心实验研究

通过调制吸收光谱和电子自旋共振(ESR)谱的测量得知,在被高能射线辐照前后,KCl:OH^-中氧的成分主要以O₂^-的形式存在。O₂^-在样品中的浓度随辐照时间增加而增加,直至(OH)^-完全被辐照分解。O₂^-有相当强的稳定性。其存在与产生过程对增加F₂⁺激光色心的稳定性无直接作用。本文还根据ES 关键词：     

与HO2和HO3相关的复杂反应的量子动力学

Complex-forming reactions widely exist in gas-phase chemical reactions.Various complexforming bimolecular reactions have been investigated and interesting phenomena have been discovered.The complex-forming reactions usually have small or no barrier in the entrance channel,which leads to obvious differences in kinetic and dynamic characteristics compared with direct reactions.Theoretically,quantum state-resolved reaction dynamics can provide the most detailed microscopic dynamic mechanisms and is now feasible for a direct reaction with only one potential barrier.However,it is of great challenge to construct accurate potential energy surfaces and perform accurate quantum dynamics calculations for a complex polyatomic reaction involving deep potential wells and multi-channels.This paper reviews the most recent progress in two prototypical oxyhydrogen complex-forming reaction systems,HO₂ and HO₃,which are significant in combustion,atmospheric,and interstellar chemistry.We will present a brief survey of both computational and experimental work and emphasize on some unsolved problems existing in these systems.     

C2和C2+,C2-的电子结构与势形共振

本文在独立电子近似的基础上,根据多重散射自洽场理论方法,计算了C₂和C₂⁺,C₂^-分子(离子)的电子结构,阐明了势形共振能量和上述分子(离子)电子数的关系,结果表明,随着电子数的减少,C原子2s-2p轨道杂化减弱,势形共振的能量将降低(如降低到阈值下,则势形共振消失)。 关键词：     

Synthetic metals based on tetramethyltetraselenafulvalene(TMTSF): Varied anisotropy in the low temperature (125K) structures of (TMTSF)2X,X=C104-, PF6-, and AsF6-.

The low temperature (125K) X-ray crystal structures of (TMTSF)₂X, X=C10₄^-, PF₆^-, and AsF₆^- reveal decreases in the intermolecular interand intrastack Se-Se contact distances upon cooling (298K to 125K) which are highly anisotropic and different from one salt to another. The changes in the interstack distances, which are normal to the stacking direction, are approximately twice those involving intrastack Se-Se interactions. These observations establish that the anisotropic structural changes which accompany decreased temperature are common to numerous (TMTSF)₂X radical cation conducting salts.     

Hydrogen Bonding Character Between the Glycine and BF4-

在B3LYP/6-31+G^*水平上研究BF₄^-与甘氨酸间氢键作用特征,并在B3LYP/6-311++G^**水平上计算单点能. 对二聚物几何结构、能量、氢键成键特征进行分析. 分子中的原子拓扑分析表明氢键成键原子间存在(3,-1)关键点,电子密度和Laplacian量落在氢键范围内. 进一步对氢键形成导致H原子净电荷、偶极矩、能量及体积的改变进行系统分析.