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本文介绍F?(H2O)+CH3I→[FCH3I]?+H2O在交叉分子束碰撞能量0.3∽2.6 eV的配体交换动力学成像结果. 产物的动能受到弱键结合配合物的稳定性的影响,大量水分子的内部激发不利于中间物有效的能量重新分配,随着碰撞增加,低动能受到抑制. 在0.3 eV时,内部亲核取代非常重要,为形成I?和I?(H2O)的竞争性亲核取代途径提供了依据. 相似文献
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在传统遗传算法的基础上提出了单母体遗传算法(single-parent genetic algorithm, SPGA),通过对母体团簇实施两种不同的变异操作对结构进行优化,给出了分子团簇结构优化的算法实现. 结合TIP3P模型势函数,研究了水分子团簇(H2O)n(n≤14)的稳定结构. 优化结构和已有理论及实验结果一致. 计算结果表明当n<8时,平均结合能随n增加较快;当n≥8时有小的起伏. n=4,8,10,12的团簇结构具有较高对称性,比较稳定.
关键词:
单母体遗传算法
水分子团簇
结构优化 相似文献
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报道了分子离子H2D+与超薄固体膜相互作用的实验研究.阐述了H2D+对天体物理等领域的重要性,简述了近几年针对H2D+的研究,分析了在实验室条件下H2D+的形成机理,给出了其与固体膜相互作用产生库仑爆炸的能谱.进行了辅助实验,使D2+与相同固体膜发生作用,并利用这个结果和其他分析与处理方法,将H2D+的D+能谱中D2+计数部分做了去除.实验再次证实了分子离子与固体相互作用时尾流效应的存在,采用三体尾流效应对比的方法最终确定了H2D+结构形状和键长.对H2D+库仑爆炸后的较重离子尾流谱形状的反常现象做了讨论和分析. 相似文献
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S. Rai Choudhury A. S. Cornell Naveen Gaur 《The European Physical Journal C - Particles and Fields》2008,58(2):251-259
Flavor changing neutral current (FCNC) decays of the B-meson are a very useful tool for studying possible physics scenarios beyond the standard model (SM), where of the many FCNC
modes radiative, purely leptonic and semi-leptonic decays of the B-meson are relatively clean tests. Within this context, the BELLE collaboration has measured the process B→K
*
γ and also searched for the B→K
1(1270)γ process. Theoretical analyses of these processes are yielding similar values of the relevant form factors. In this work we
have used this upper bound in studying the angular correlations for the related semi-leptonic decay mode B
−→K
1−(1270)(→ρ
0
K
−)ℓ
+
ℓ
−, where we have used the form factors that have already been estimated for the B→K
1(1270)γ mode. Note that the additional form factors that are required were calculated using large energy effective theory (LEET). 相似文献
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为了研究水蒸气体积分数对大气压等离子体射流放电机理及放电效率的影响,进而产生高活性低温等离子体并优化其效率。通过对大气压氩水等离子体射流的电压电流波形和Lissajous图形等电气特性的测量及发射光谱和发光图像等光学特性诊断,研究了不同水蒸气体积分数时,等离子体射流的放电特性。通过计算放电功率、传输电荷量、电子激发温度、分子振动温度和分子转动温度等主要放电参量,研究了它们随水蒸气体积分数的变化趋势,并结合放电机理对所得实验结果进行分析。结果表明,Ar/H2O等离子体射流除了产生N2和Ar,还有OH和O,气体温度在525~720 K之间变化,为典型的低温等离子体;随着水蒸气体积分数的增加,等离子体羽喷出管口的长度减小,放电功率减小,发光强度减弱,转动温度和振动温度增加;相同功率下,水蒸气体积分数为0.5%时,产生的OH达到最大。 相似文献
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The e
+
e
− → π
+
π
−
π
+
π
− cross section is calculated for energies of 0.65 ≤ √s ≤ 1 GeV in the framework of the generalized hidden local symmetry model. The calculations are compared with the data of CMD-2
and BaBaR. It is shown that the inclusion of heavy isovector resonances ρ(1450) and ρ(1700) is necessary for reconciling calculations
with the data. It is found that, at √s ≈ 1 GeV, the contributions of the above resonances are much larger, by a factor of 30, than the ρ(770) one, and amount to
a considerable fraction ∼0.3–0.6 of the latter at √s ∼ m
ρ.
The text was submitted by the authors in English. 相似文献
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以2,4′-联苯二甲酸(H2bpdc)和1,10-邻菲罗啉(phen)为配体, 采用水热法合成一例三维超分子网状镉(Ⅱ)配合物[Cd(bpdc)(phen)2(H2O)]·6H2O (1)。通过单晶X射线衍射分析, 元素分析和红外光谱分析表征化合物1的结构。单晶X射线衍射分析结果表明, 化合物1属于三斜晶系, P1空间群, 中心金属Cd(Ⅱ)离子呈现六配位扭曲八面体构型, 通过两种氢键作用和π—π堆积作用形成三维超分子结构。同时, 对化合物1进行固态/溶液以及不同温度下的荧光性能测试。以350 nm为激发波长进行激发, 298 K固态时, 化合物1在390 nm处有强发射峰, 呈现紫色荧光;77 K固态时, 化合物1的荧光光谱具有两个发射谱带, 分别位于380和520 nm处, 是因为在低温时化合物1表现出精细结构。298 K时, 化合物1在DMSO溶液和CH3OH溶液中分别在380和375 nm有最大发射, 相对于固态最大发射波长发生蓝移, 呈现紫色荧光。这均是基于中心金属微扰配体中心的π*→π跃迁发射。研究了化合物1固态和溶液的荧光寿命, 化合物1荧光衰减过程包含双组分。298 K条件下, 化合物1在DMSO溶液中的寿命(τ1=1.73 μs和τ2=14.07 μs)比CH3OH溶液中的荧光寿命(τ1=1.21 μs和τ2=12.44 μs)长。此外, 77 K固态时的荧光寿命(τ1=1.96 μs和τ2=16.11 μs)长于298 K的固态荧光寿命(τ1=1.20 μs和τ2=11.34 μs), 这是因为低温条件下降低分子内部的非辐射跃迁, 从而延长固态荧光寿命。 相似文献
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研究氢抽取反应OH+H2S对于理解酸雨形成、空气污染和气候变化的原因具有重要意义. 本文在降维模型下使用量子含时波包方法研究了OH+H2S→H2O+SH反应的动力学行为. 研究表明,该反应在低碰撞能时表现出无垒反应的特征,而在高碰撞能下表现出具有显著势垒的激活反应的特征. 激发反应物H2S分子的对称或反对称伸缩模式比激发弯曲模式更有效地促进了反应,该动力学特征可以通过各正则模式与反应坐标的耦合强度来解释. 此外,模式指定的反应速率常数表现出明显的非阿伦尼乌斯温度依赖性. 相似文献
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First-principles calculations have been performed to study the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn2(H2O)5Mo(CN)7·4H2O (α phase).The calculations were based on density-functional theory and the full potential linearized augmented plane wave method (FP-LAPW). The calculated total energies revealed that the compound has a stable ferromagnetic (FM) ground state, which is in agreement with the experiments. The electronic structure of the compound has a half-metallic behavior. The calculated magnetic moment per molecule is about 15.000 μB, the magnetic moment are mainly from Mo and Mn atoms with d electronic configuration. It is also found that there exists ferromagnetic interaction between low-spin Mo2+ and high-spin Mn3+ ions through the Mo-C-N-Mn linear linkages. 相似文献
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J. Ryckebusch W. Van Nespen 《The European Physical Journal A - Hadrons and Nuclei》2004,20(3):435-441
Differential cross-sections for exclusive 16O(e,epp)14C processes are computed within a distorted-wave framework which includes central short-range correlations and intermediate
excitations. The cross-sections are compared to high-resolution data from the MAMI facility at Mainz for a central energy and momentum transfer of
MeV and
MeV, respectively. A fair agreement between the numerical calculations and data is reached when using spectroscopic information extracted from a 15N
C experiment. The comparison between the calculations and the data provides additional evidence that short-range correlations exclusively affect nucleon pairs with a small center-of-mass momentum residing in a relative S state.Received: 3 September 2003, Revised: 2 December 2003, Published online: 18 June 2004PACS:
24.10.-i Nuclear-reaction models and methods - 21.60.-n Nuclear-structure models and methods - 25.30.Fj Inelastic electron scattering to continuum 相似文献