乙烷分子价壳层电离能谱和动量谱测量

The binding energy spectra and momentum profiles for the valence shells of ethane have been measured by using multichannel EMS spectrometer. The results are compared with the available experimental and theoretical results. The present result of the experimental momentum profile of 3a1g has an obvious minimum as predicted by the theoretical calculations.     

二氧化碳分子3σu轨道的电子动量谱测量

The electron momentum distribution of 3σu orbital of carbon dioxide has been meas-ured at high momentum resolution.Through comparation between experimental and theoretical results,the calculation by DFT-B3LYP method using 6-311++G* basis set is more agree-ment with the experimental data than other calculations.     

异丁烷分子的电子动量谱

电子动量谱学自本世纪六十年代［１］以来,已发展成为探测原子分子的电子结构的强有力工具．借助电子动量谱学可获得精确的分子轨道电子密度分布,并能提供非常详细的电子运动和电子关联信息．有关这方面的理论和实验技术的详细综述可参考文献［２］．到目前为止,运用光电子谱学方法,已对饱和烷烃的价壳层结合能谱进行了广泛的研究［３］,但是用（ｅ,２ｅ）技术仅测量了甲烷［４,５］、乙烷［６］、丙烷［７］、丁烷［８］的价轨道电子动量分布．本文简要报导利用高分辨率（ｅ,２ｅ）谱仪获得的异丁烷分子的结合能谱和动量分布的实验…     

Ar原子电离能谱和Ar3p电子动量谱研究

电子动量谱学（ElectronMomentumSPectroscoP则是近．二十年来发展起来的一种新兴的探测原子、分子和固体结构的手段,它不仅能够获得轨道结合能的信息,而且能够能壳分辨地得到轨道电子的动量分布（即动量表象中的波函数模方）;同时它还是研究电子关联的最有效的实验手段．其     

二氟甲烷分子3a1和2b2轨道的电子动量谱

The electron momentum spectroscopy of the inner valence orbitals 3a1 and 2b2 of methylene fluoride was studied by electron momentum spectroscopy（EMS）. The experiment was performed using a high resolution（ΔE=1.15 eV FWHM,Δp=0. 1 a. u.）（e,2e）EMS spectrometer. The experimental momentum profiles of these two orbitals are compared with those calculated by Hartree-Fork method and Density Functional Theory.     

环己烯分子2b和3a轨道的电子动量谱学研究

The electron momentum profile for inner valence orbitals 2b and 3a of cyclohexene (C6H10) was firstly studied by the binary (e,2e) electron momentum spectroscopy (EMS), at the impact energy of 1200 eV plus binding energy using symmetric non-coplanar kinematics. The complete valence shell binding energy spectrum of C6H10 was also obtained. The experimental momentum profile of the summed orbitals was compared with Hartree Fock (HF) and density functional theory (DFT) methods with various basis sets. The experimental measurement was well described by the HF and DFT calculations except for the low-p region (p<0.25 a.u.). Experimental small “turn-up” effects of momentum profile in the low-p region could be due to the distorted wave effects.     

精确的甲烷分子价轨道的电子动量谱学研究

电子动量谱学（EMS）已发展成为探测原子分子电子结构的强有力工具．借助电子动量谱学可获得精确的分子轨道电子密度分布,并能提供非常详细的电子运动和电子关联信息．分子电子密度分布和电子运动的详细了解对分子的识别和化学活性的理解非常重要,并且也有助于计算机辅助的分     

CFCl3分子2e和4a1轨道的电子动量谱研究

由于工业的迅速发展,使得空气质量急剧下降,因此对影响大气的分子进行深入研究变得非常必要．本实验室已经对影响环境的甲烷[1]、丙烷[2]、CO2[3]等分子进行了电子动量谱研究,为环保提供了有用的数据．CFCl3作为工业广泛应用的气雾剂和制冷剂原料,它的大量使用导致了大气中臭氧的减少[4]．前人已用光电子谱学的方法[5-8]研究了CFCl3,我们又用电子动量谱的手段对CFCl3分子进行了进一步的研究,即从波函数的层次上详细了解CFCl3的电子结构．     

C4H10分子的价电子的结构研究

We report here the measurements of valence electron structure for the n-butane (C4H10) using high resolution (ΔE=0.9 eV FWHM, ΔP=0.1 a.u.) (e,2e) spectrometer. The impact energy was 1200eV plus binding energy (i.e. 1206 to 1232 eV) and symmetric non-coplanar kinematics was employed. The inner-and outer-valence energy spectrum is in agreement with published Photoelectron data. The experimental momentum profiles have been compared with calculations obtained using Hartree-Fock method with the minimum basis set and a high-level basis set, and also using density functional theory (DFT) density methods with a high level basis set. The agreement between theory and experiment for shape of orbital electron momentum distributions is generally good.     

几种C_(60)环加成物的结构及光谱的理论研究

用INDO系列方法研究了C60的几种环加成衍生物C68H8、C68H6O、C68H4O2的结构和UV谱．结果表明，C68H8的［6，6］异构体的船式构象比平面构象稍稳定，两者能量差为9．6kJ／mol；而随着衍生物中羰基的增加，C60母体也由电子受体变为电子给体．以优化构型为基础，计算产物的UV谱，对电子跃迁进行理论指认，并分析了光谱红移的原因．     

金属碳笼(Met-Cars)化学反应的理论研究 2: Ti8C12与H2O,C2H4生成Ti8C12(H2O)8和Ti8C12(C2H4)4反应的ab initio研究

用量子化学从头计算方法, 研究了Ti8C12分别与H2O, C2H4作用形成Ti8C12(H2O)8, Ti8C12(C2H4)4的反应。计算结果表明, 在Ti8C12(H2O)8中, 电子由H2O向Ti8C12转移, 在Ti8C12(C2H4)4中, 电子由Ti8C12向C2H4转移。从Ti8C12生成Ti8C12(H2O)8能量降低, 稳定性增加, 生成Ti8C12(C2H4)4能量升高, 稳定性减小。     

C2H5C60H的加成产物的结构和光谱性质的量子化学研究

用INDO系列方法对C₂H₅C₆₀H的1,2-加成和1,4-加成两种产物异构体的结构进行了理论研究,结果表明1,2-C₂H₅C₆₀H具有Cs对称性,1,4-C₂H₅C₆₀H没有任何对称性,1,2-C₂H₅C₆₀H的总能量比1,4-C₂H₅C₆₀H的低。以此优化构型为基础,计算了两种产物异构体的电子吸收光谱,讨论了其光谱红移的原因,同时对产物的NMR谱进行了探讨。     

镓改性ZSM-5沸石中镓活性中心的形成与表征

采用脉冲微反体系研究了经不同程度还原和不同镓含量的GaZSM-5沸石的芳构化性能与吡啶吸附红外光谱特征谱带吸收度的关联,证实了1458 cm~(-1)吸收带的用于表征与Ga物种有关的活性中心,并研究了沸石的硅铝比对Ga中心形成和Ga的价态对芳构化性能的影响。结果表明,对Ga含量相同的样品来说,硅铝比愈低,起始Ga中心生成量愈多,高价态与低价态的Ga中心对丙烷芳构化反应都有促进作用。     

HC60CH2C6H5的结构及光谱的理论研究

用ＩＮＤＯ系列方法研究了由Ｃ６０＾２－制备的衍生物ＨＣ６０ＣＨ２Ｃ６Ｈ５的结构和ＵＶ光谱。结果表明，六元环上的１，２－异构体具有Ｃｓ对称性，１，４－异构体具有Ｃ１对称性。以优化构型为基础，计算两种加成产物的ＵＶ光谱，表明１，２－异构体的特征吸收与实验值相符；同时，对１，４－异构体的ＵＶ光谱进行了理论预测，对电子跃迁进行了理论指认，并分析了光谱红移的原因。     

C2H3Cl分子近阈值处真空紫外光离子谱研究

The photoionization efficiency curve (PIE) of C2H3Cl+ formation from C2H3Cl has been measured in wavelength region 105.0- 130.0nm, by using synchrotron radiation single- photon ionization and a quadrupole mass spectromemter as a detector. A series of peaks in region 106.0-117.0nm arise from Rydberg autoionization converging to A2A' state of the vinyl chloride ion, the average quantum defects are δ(ns) = 1.87, δ(np) = 1.51,δ(nd) = 0.22 respectively. The Rydberg transitions of π(2a\") → 4d, π(2a\") →5d, π(2a\")→6s, π(2a\") →7s have been assigned also.     

甲烷分子价电子的能谱和动量谱

利用电子动量谱仪对甲烷分子价电子测量了电子动量谱和束缚能谱。实验中的入射电子能量为１０００ｅＶ加电子束缚。实验结果与Ｈａｒｔｒｅｅ－Ｆｏｃｋ理论及组态相互作用理论进行比较表明,两者相当一致。