抑制型离子色谱快速测定I^—,SCN^—,S2O^2—3

本用抑制型离子色谱，薄壳强碱性阴离子交换树脂为分离柱，柱温为３０±１℃，在常规淋洗液ＮａＨＣＯ３－Ｎａ２ＣＯ３中加入对－硝基苯酚作为有机改进剂，测定了Ｉ＾－、ＳＣＮ＾－、Ｓ２Ｏ＾２－３离子。它们有良好的线性关系，三种离子浓度在５．０～３０．０ｍｇ／Ｌ范围内其相关系数分别为：ｒＩ＾－０．９９９４、ｒｓｃｎ＾－０．９９０６、ｒｓ２ｏ＾２－３０．９９８５，检测限分别为：Ｉ＾－０．１７ｍｇ／Ｌ、ＳＣＮ＾     

氢化物发生原子荧光光谱法测定临床样品微量砷和硒

研究了氢化物原子荧光法测定临床床样品全血，血清，胎盘，头发，指甲和尿液中微量Ａｓ和Ｓｅ的方法。线性范围为Ａｓ１．３＊１０＾－９－２．５＊１０＾－７ｇ／ｍＬ，Ｓｅ２．８＊１０＾１０－７．５＊１０＾－８ｇ／ｍＬ；相对标准偏差（ｎ＝１３）Ａｓ２．６－３．６％，Ｓｅ２．８－４．２％；Ａｓ、Ｓｅ的标准加入回收率为９６．７－１０４．２％，用于６种临床样品中Ａｓ、Ｓｅ测定，获得满意的结果。     

卟啉酞菁模型化合物光致电子转移研究

本文采用时间相关单光子计数对卟啉酞菁ＴＴＰ－（ＣＨ２）ｎ－Ｐｃ模型化合物的光致电子转移进行了研究，发现激发Ｐｃ时，呈现单指数衰减，ｎ＝４时电子转移速率减小，活化能，重排能增加，电子转移效率下降，电子转移反应△ＧＣＳ与电荷分离活化络合物衰变速率ＫＣＴ，按以下规律：△Ｇ＾（５）ＣＳ〉△＾（３）ＣＳ〉△＾（４）ＣＳ〉△＾（２）ＣＳ，ｋ＾（２）ＣＳ〉ｋ＾（３）ＣＳ〉ｋ＾（４）ＣＳ〉ｋ＾（５）ｃｓ。其△Ｇ＾     

Nd（Cl9O4）3和Er（ClO4）3与α—双（苯基亚砜）甲烷配合物的溶液光谱

研究了Ｎｄ（ＣｌＯ４）３．ｎＨ２Ｏ－ｂｐｈｓｍ［双（苯基亚砜）甲烷］体系和Ｅｒ（ＣｌＯ４）３．ｎＨ２Ｏ－ｂｐｈｓｍ体系的电子光谱。分析了在可见光区内，ｆ－ｆ跃迁的强度和强度参数。并从Ｎｄ＾３＋和Ｅｒ＾３＋的超灵敏跃迁的振子强度和强度参数Ｔ２与配体ｂｐｈｓｍ深度的关系，指出了体系中Ｎｄ与ｂｐｈｓｍ形成１：２．５的物种和Ｅｒ＾３＋与ｂｐｈｓｍ形成１：２的物种。     

势谐函数展开方法下的快速收敛研究

势谐函数展开方法下的快速收敛研究王沂轩,邓从豪（山东大学化学院,济南,２５０１００）关键词超球坐标,势谐函数,广义Ｌａｇｕｅｒｒｅ函数（ＧＬＦ）超球坐标表象中的势谐（ＰＨ）展开方法是减少超球径耦合微分方程的数目和广义本征矩阵的维数,以解决高维超球谐（...     

含有吸附络合物溶液的倒数示波计时电位法的应用

Ｐｂ（Ⅱ）在０．２％乙二胺－５×１０＾－３ｍｏｌ·Ｌ＾－１ＨＯｘ－０．３ｍｏｌ·Ｌ＾－１ＫＯＨ溶液中，有良好的全数示波图，其峰电位Ｅｐ＝－１．０５（ｖｓ．ＳＣＥ），峰高与Ｐｂ＾２＋溶度在４．０×１０＾－７～２．０×１０＾－５ｍｏｌ·Ｌ＾－１内成正比，检测下限可达２．０×１０＾－７ｍｏｌ·Ｌ＾－１。本实验采用倒数示波计时电位法对铝合金“Ａ”中铅进行了测定，并直接通过示波图，对络合物的吸附属于性进行了     

锂铅磷酸盐表面上激光促进异丁烷选择氧化制甲基丙烯酸

采用共沉淀法,制备了５％Ｌｉ３ＰＯ４－Ｐｂ３（ＰＯ４）２固体材料。运用ＸＲＤ、ＩＲ、ＴＰＤ和ＬＳＳＲ技术,研究了其晶体结构、表面构造、化学吸附特性和激光促进异丁烷选择氧化的反应性能。结果表明,复合盐的主体晶相为Ｐｂ３（ＰＯ４）２,Ｌｉ３ＰＯ４以分子分散态掺杂在主体相中;其表面存在Ｌｅｗｉｓ碱位（Ｐ＝Ｏ和Ｐ－Ｏ－Ｐｂ键中的Ｏ＾２－）及Ｌｅｗｉｓ酸位、Ｐｂ＾２＋ｔ Ｌｉ＾＋;异丁烷的两个甲基中的Ｈ分别     

硫化态K—MoO3／γ—Al2O3催化剂表面物种的XPS研究

采用Ｘ光光电子能谱及曲线氦合手段对硫化态Ｋ－ＭｏＯ３／Ａｌ２Ｏ３合成醇催化剂进行了研究，分别考察负载量及硫化前不同条件预处理对催化剂表面的Ｓ、Ｍｏ组分的物种形式及各物种相对含量的影响，以及表面不同组分的相对组成。结果表明，根据其电子结合能变化，Ｓ组分可区分为ＳＯ＾２－４、ＳＯ３、Ｓ＾０、ＭｏＳ２、ＭｏＳ２－ｘ等六种存在形式不同的物种；Ｍｏ组分可分为Ｍｏ＾６＋、Ｍｏ＾５＋、ＭｏＳ＾２＋、ＭｏＳ２、Ｍ     

裉色光度法测定SO^2—3的研究

本文研究了ＳＯ＾２－３褪色碱蓝６Ｂ的反应，在ｐＨ５．２Ａｃ－ＮａＡｃ缓冲介质中，ＳＯ＾２－３浓度在０．３９－１２ｍｇ／Ｌ范围内符合比尔定律，仅Ｆｅ＾３＋，Ｎｉ＾２＋，Ｃｒ＾３＋干扰测定，用于食品中ＳＯ＾２－３的测定，结果令人满意。     

皂化酸性磷酸酯萃取稀土离子过程中有机相的FTIR光谱表征

研究了不同浓碱皂化的Ｄ２ＥＨＰＡ－正庚烷体系萃取－系列稀土离子（Ｌａ＾３＋－Ｌｕ＾３＋）放射性的Ｐｍ除外）过程中有机相的ＦＴＩＲ光谱变化规律，结果说明，Ｄ２ＥＨＰＡ萃取稀土离子后，Ｐ－Ｏ基团５的红外吸收频率降低，吸收强度升高，说明Ｐ－Ｏ基团与稀土离子发生配位；红外光谱研究研究结果表明：不同稀土离子与Ｐ－Ｏ配位能力有差别，从Ｌａ＾３＋－Ｓｍ＾３＋ｓｇｎ ｗｕｇ ｃｅｌｔｗｙｅ ｕｑｗ ｆｕｌｊｅ ｓ     

Performance of Hyperspherical Harmonic Expansionon the Low-lying Pand D States of Helium Atom

IntroductionThe hyperspherical coordinate and corresponding hyperspherical harmonics (HH) havebeen applied to various areas of physics, such as three--body scattering, nuclear and atomicphysics as well as quantum chemistry['J, since the 1950's. The HH--generalized Laguerrefunction method (referred to as HHGLF) [2'3] and several modified versions developed by Dengand his coworkers, such as the potential harmonic--generalized Laguerre function(PHGLF )L'], and the correlation fun ct ion --…     

超球坐标下Li原子^4S态Schrodinger方程的直接解

以九维超球谐为投影函数, 构造置换群S3一维不可约表示的全反称基函数。应用HHGLF和CFHHGLF方法直接求解Li原子^4S态的Schrodinger方程。由HHGLF方法得到的本征能量与精确变分数值相差较远; CFHHGLF方法给出了与变分值相近的结果。     

Ro-vibrational states of triplet H2D+

We present rotational term values for J < or = 3 of the vibrational states with up to twofold excitation of H2D+ in the lowest electronic triplet state (a3sigma(u)+). The calculations were performed using the method of hyperspherical harmonics and our recent accurate double many-body expansion potential energy surface.     

Effect of different subsets on convergence patterns of hyperspherical harmonic expansion for the S states of the helium atom

Effects of different subsets on convergence patterns of hyperspherical harmonic (HH) expansions for the low-lying ¹S and ³S states of the helium atom have been investigated with the correlation-function-hyperspherical-harmonic-generalized-Laguerre-function (CFHHGLF) method by successively introducing HH subsets with the fixed three-dimensional angular momentums (l) into the atomic wave functions. The eigenenergies given by the HH subsets of l=0, 1, 2, and 3 are in good agreement with the best s-, sp-, spd-, and spdf limits of variational configuration interaction (CI) calculations, respectively. The final eigenenergies of the ground state as well as the examined low-lying excited ¹S and ³S states are quite close to the exact Hylleraas CI (HCI) values at the sixth decimal place. Moreover, l=0 and l≠0 expansion results also tell us that it is not necessary to take into account too many HHs at the given l, especially for higher l, and that the more the absolute electron correlation energies the bigger l it takes to obtain precise eigenenergies. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64 : 661–668, 1997     

The weakly bound states and resonances of the BeHe2 triatomic system

In the present study, we carry out a full search of the bound states and resonances of the He(2)Be triatomic system, with its isotopic variants (3)He(2)(9)Be, (3)He(4)He(9)Be, and (4)He(2)(9)Be using the hyperspherical method. Three-body long-range effects are also included in the computation by adding to the additive potential the Axilrod-Teller triple-dipole term. In addition, the possibility of the occurrence of Efimov-type states in these systems is discussed. We have found a bound state for each of the (3)He(2)(9)Be and (3)He(4)He(9)Be trimers, while one weakly bound excited state is also found to exist for the (4)He(2)(9)Be system.     

三电子原子的超球坐标分析和基态能态计算

用超球坐标表示多电子原子的薛定谔方程,从符合Pauli原理的全反称波函数出发,推导出相应的超球径耦合微分方程,其形式与双电子原子的相似。以九维超球谐为投影函数构造S₃群不可约表示的对称基,将超球谐-广义Laguerre展开法(HHGL)推广到Li原子,首次对其Schrdinger方程的精确求解进行了研究,基态能量的计算值与实验值接近。最后,还从波函数出发对提高计算的精度进行了讨论。     

Bound states of the barium atom by the hyperspherical approach

We present a nonadiabatic hyperspherical calculation of the highly excited and low lying doubly excited states of the barium atom using effective potentials for the two optically active electrons' interactions. Within the hyperspherical adiabatic approach the investigation of the spectra is performed with potential curves and nonadiabatic couplings of a unique radial variable, which allows clear identification of the states. The convergence of energy is obtained within well established bound limits, and the precision is comparable to accurate configuration interaction calculations. A very good agreement with experimental results is obtained with only few nonadiabatic couplings.     

State-to-state quantum dynamics calculations of the C + OH reaction on the second excited potential energy surface

Accurate three-dimensional quantum-mechanical scattering calculations using a time-indepedent hyperspherical method have been performed for the C((3)P) + OH(X(2)Π) → CO(a(3)Π) + H((2)S) reaction on the second excited potential energy surface of 1(4)A″ symmetry. State-to-state reaction probabilities at a total angular momentum J = 0 have been computed in a wide range of collision energies. Many pronounced resonances have been found, espcially at low energy. The product vibrational distributions are noninverted. The present results therefore suggest that the title reaction proceeds via a long-lived intermediate complex. An approximate quantum-mechanical rate constant has also been calculated, and large differences are observed with the quasi-classical trajectory prediction.     

Hyperspherical nuclear motion of H3 + and D3 + in the electronic triplet state, a 3Sigmau +

The potential energy surface of H(3) (+) in the lowest electronic triplet state, a (3)Sigma(u) (+), shows three equivalent minima at linear nuclear configurations. The vibrational levels of H(3) (+) and D(3) (+) on this surface can therefore be described as superimposed linear molecule states. Owing to such a superposition, each vibrational state characterized by quantum numbers of an isolated linear molecule obtains a one- and a two-dimensional component. The energy splittings between the two components have now been rationalized within a hyperspherical picture. It is shown that nuclear motion along the hyperangle phi mainly accounts for the splittings and provides upper bounds. This hyperspherical motion can be considered an extension of the antisymmetric stretching motion of the individual linear molecule.     

The photoelectron spectrum of elusive cyclic-N3 and characterization of the potential energy surface and vibrational states of the ion

A potential energy surface is constructed for the ground X (1)A(1) electronic state of cyclic-N(3) (+) based on three-dimensional spline interpolation of ab initio points. The vibrational states of this molecular ion are calculated in the range up to 14 500 cm(-1) using hyperspherical coordinates and the coupled-channel (sector-adiabatic) approach. All the vibrational states are analyzed and assigned. The Franck-Condon overlaps of these states with the vibrational states of the neutral are calculated to predict the photoelectron spectrum of cyclic-N(3). Peak intensities are governed by the nodal structure of the vibrational wave functions and reflect the large geometric phase effect predicted for cyclic-N(3). Experimental validation may shed light on the existence of this elusive molecule and confirm the magnitude of the geometric phase effect.