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The frontier orbital energies and total atomic charges of the optimized and active Huperzine A molecules showed that the electron transfer should have happened from the active site of enzyme to Huperzine A in the complex, the changes of the energies, atomic charges, bond lengths and the Mullicken Bonding Population revealed the strong interaction between Huperzine A and enzyme.

石杉碱甲分子的能量以及键长、键级的变化都表明酶和底物之间有较强烈的结合作用。

In chapter 4,taking the CCSD results as references,the performances of five DFT(BHandHLYP,MPWB1K,B3LYP,B3PW91 and SVWN) and two WFT(HF and MP2) methods for describing relative conformer energies,vertical electron detachment energies,deprotonation energies,and proton affinities of 22 amino acids were determined.

第4章中以高精度的耦合簇方法的计算结果为基准，测试了五种密度泛函方法(BHandHLYP，MPWB1K，B3LYP，B3PW91和SVWN)和两种波函方法(HF和MP2)对描述22种氨基酸体系的构型相对能量，垂直电离能，质子化和去质子化能这四种能量性质的能力。

The total inter-action energy of the most stable conformer has the basis set superposition error corrected total interaction energy 99.53 kJ/mol, and many-body analysis shows that two-and three-body energies have significant contribution to the total interaction energy whereas the relaxation energies and four-body energies are small.

对8个稳定氢键结构进行多体相互作用分析表明，最稳定的氢键结构经基组重叠误差校正后总相互作用能为－99.53kJ/mol，两体与三体相互作用能对总相互作用能的贡献较大，驰豫能与四体相互作用能对总相互作用能有很小的贡献。

Concretely speaking, using the irreducible tensor theory, we deuced the formulism for fine-structure energies of boron-like atoms in the ground and first excited states, which involves spin-orbit, spin-spin and spin-other-orbit interactions; completing all the angular integrations and spin summations needed, we make the final expression for fine-structure energies of boron-like atoms in the ground and first excited states in a combination of radial integrations. Afterwards, employing the wave functions we got in Chapter Three, we accomplished all the radial integrations and so obtained the fine-structure energies.

具体地说，利用不可约张量理论导出了类硼离子基态以及第一激发态的精细结构的表达式，给出了自旋-轨道、自旋-自旋、自旋-其它轨道相互作用等所涉及的所有角向积分和自旋求和的解析计算方法，完成了角向积分、自旋求和的计算，使类硼离子基态以及第一激发态精细结构能级最终可以表示为径向积分之和；在此基础上利用以前所得到的非相对论性波函数，进一步完成了所有径向积分的计算，从而得到了对应能级的精细结构的理论计算值。

The non-relativistic energies and wave functions were determined by Rayleigh-Ritz method. The relativistic effects, including the correction to kinetic energy, the electron-electron contact term, and the orbit-orbit interaction, Darwin term, and mass-polarization effect on the energies were calculated by using first-order perturbation theory. In order to obtain a more accurate result for the larger Z system, the quantum-electrodynamics correction should be included. This correction to energy can be evaluated for the valence electron by using a hydrogenic formula with an effective nuclear charge, Z. The ionization potential, the excitation energies and the fine structure split-tings for a lithium-like ion with higher nuclear charge (Z=26) were calculated.

非相对论能量用Rayleigh-Ritz变分法确定，包括动能修正、电子—电子接触项、轨道—轨道相互作用项以及Darwin项的相对论修正和质量极化项由全实加关联波函数的一阶微扰给出，量子电动力学修正由有效核电荷方法和类氢公式计算；给出了较高核电荷(Z=26)类锂体系1s^2nl组态的电离能、激发能和1s^2np组态的精细结构劈裂。

As to the difficulty of simultaneous estimation for frequency factors (k_0) and activation energies as well as the difficulty of many parameters to be estimated at the same time, the activation energies of the same kind catalyst and empirical activation energies are adopted, hence the number of parameters is reduced to half.

所采用的简化处理方法大大降低了参数估计难度，但引入了误差并将累积到频率因子上。

In this thesis,the AM1,MNDO,MINDO/3(mainly AM1)and INDO/S-CI semiempirical MO methods were used toinvestigate the excited-state intramolecular protontransfer reactions of salicylic acid derivatives—salicylic acid,methyl salicylate,salicylaldehyde,o-hydroxyaceto-phenone,salicylamide and 3-hydroxy-picolinamide (6 conformers and 2-3 anion species);2-(2'-hydroxy-5' methylphenyl) benzotriazole(4 conformers),2-(2' hydroxyphenyl) benzimidazole (3 conformers and 3anion species),Bis-2,5-(2-benzoxazolyl)hydroquinone(3 conformers),2-(2'-hydroxyphenyl)benzothiazole(2conformers) and 7-azaindole dimer (2 conformers).Theinvestigations were described as follows.Geometry optimization,relative stability andhydrogen bonding energy First,for sylicylic acid derivative molecules,the AM1,MNDO and MINDO/3 methods were used toinvestigate ground-state geometry optimization,energies,relative stabilities and hydrogen-bondingenergies on the five kinds of the molecules(designing 6 conformers and 2-3 anion species).Comparing with experimental data,the optimizedgeometry,the order of stability,the hydrogen-bonding energies and the distances between O-O in O-H..O hydrogen bonds by AM1 method were in agreementwith the experimental data,however,the C-C bondlengths optimized by MNDO and MINDO/3 were longer,C-O and O-H bond lengths were shorter;for C-N bondlengths,the results opitimized by MNDO method werethe same as those by AM1 method,nevertheless the C-Nbond lengths given by MINDO/3 method were muchshorter.For some sylicylic acid derivatives(e.g.methyl salicylate,salicylamide),the order ofstabilities on the conformers given by MNDO andMINDO/3 methods were not in agreement with theexisting conformers deduced by experimental methods,and the hydrogen bonding energies calculated by MNDO.and MINDO/3 methods were smaller.Second,the studyon the other systems found that the optimizedgeometry of the proton-transfered product with INDOmethod could not be obtained,only could theoptimized geometry of reactant be obtained,and thecalculated hydrogen bonding energies were greater.Many results of calculation indicated that the studyon the excited-state intramolecular proton transferreaction system using AM1 method was suitable andreliable.

本论文用AM1、MNDO、MINDO/3（主要是AM1）和INDO/S-CI半经验分子轨道方法对水杨酸衍生物系列——水杨酸、水杨酸甲酯、水杨醛、O-羟基乙酰苯酮、水杨酰胺和3-羟基吡啶酰胺（6种异构体和2-3种阴离子）；2-（2'-羟基-5'-甲基苯基）苯并三〓唑（4种异构体）；2-（2'-羟基苯基）苯并咪唑（3种异构体和3种阴离子）；2，5-二间氮杂氧茚氢醌（3种异构体）；2-（2'-羟基苯基）间〓杂硫茚（2种异构体）和7-〓吲哚二体（2种异构体）的激发态分子内质子转移反应在以下几个方面进行了较系统的理论研究：几何构型优化和相对稳定性及氢键能首先以水杨酸衍生物系列分子为例，用AM1、MNDO和MINDO/3方法考察了5种分子（每种分子设计6种异构体和2-3种阴离子）的基态几何构型优化，能量、相对稳定性和氢键能计算，通过和实验数据进行比较，AM1方法给出的优化几何构型、稳定性次序、氢键能和O—H。。。O氢键的0—0距离与实验数据吻合最好，MNDO和MINDO/3方法优化的C-C键长偏长，C-O键和O-H键长偏短；对于C-N键长，MNDO和AM1优化结果差别不大，而MINDO/3给出了过短的C-N键长，MNDO和MINDO/3方法给出的有些水杨酸衍生物分子（如水杨酸甲酯和水杨酰胺）异构体的稳定性次序和实验上推测的可存在异构体结果不一致，MNDO和MINDO/3方法给出的氢键能偏低，对其他体系的研究发现INDO方法常常不能得到质子转移产物的优化几何构型，只能得到反应物的优化构型，并且估算的氢键能偏高，大量的计算结果表明AM1方法对本论文研究的激发态分子内质子转移反应体系是适宜和可靠的。

In this Ph. D. dissertation, reverse microemulsion method was fully used infabricating and modifying polyacrylamide with functional and high-relative moleculeweight. The copolymerization of 2-acrylamide-2-methylpxopanesulfonic acid, fluorescent monomer 4-methoxy-N-(2-N\', N\'-dimethylamino ethyl)naphthalimide alkyl chloride quaternary ammonium salt, fluorescentmonomer 4-(N\'-methyl-1-piperazinylallyl)-N-butyl-naphthalimide chloride quaternaryammonium salt, Cationic monomer dimethylethylammonium bromide and hydrophobical monomer octadecylacrylate with acrylamide and properties of the copolymers werestudied. The interaction between five polymers and Al_2O_3(012) crystal surface have beensimulated by Materials Studio 3.0 program package, binding energies and non-bondinteraction energies and deformation energies have also been acquired.

本文以制备具有较高相对分子质量和功能型PAM为研究目的，将反相微乳液法运用到其制备及改性的有关环节，通过反相微乳液聚合工艺，将几种改性功能单体2-丙烯酰胺基-2-甲基-丙磺酸、荧光单体2-(4-甲氧基-1，8-萘二甲酰亚胺基)-乙基二甲基烯丙基氯化铵、荧光单体4-(N'-甲基-1-哌嗪基)-N-丁基-1，8-萘烯丙氯季铵盐、阳离子单体丙烯酰氧乙基-二甲基-乙基溴化铵和疏水单体丙烯酸十八酯与AM共聚，制备AMPS改性PAM、荧光示踪型PAM、阳离子单体DMB改性PAM和OA改性PAM等四类不同功能单体改性PAM，并研究其应用性能。

The comparisons of electron ionization energies, ionic total energies and electron transition energies calculated respectively by More, Faussurier and the relativistic screened hydrogenic models, have been performed and the precisions of these physical quantities verify the preponderance of the relativistic screened model based on the analytical potentials.

与More和Faussurier屏蔽类氢模型比较，在电子电离能、离子总能量和电子跃迁能量的计算结果精度方面，基于解析势的相对论性屏蔽类氢模型占有优势。

Further analysis of the exchange energies, magnetocrystalline anisotropy energies, Zeeman energies and demagnetizing energies show that the demagnetizing field is the main factor to decide the coercivity in medium.

进一步对相互交换能、磁晶各向异性能、塞曼能和退磁场能等微磁学能量进行分析后发现，退磁场是决定薄膜矫顽力的主要因素。

He is the most remarkable man that I have ever known.

他是我知道的人中最值得注意的人。

Increased appearance of lymphocele was noticed in patients with diabetic nephropathy, congenital malformations of the urinary tract, and inflammatory diseases, including glomerulopathy and extraglomerular ones, after high-voltage radiotherapy and after removal of the renal graft.

经过高压放射疗法和切除移植肾后，在糖尿病肾病患者、泌尿系统先天性畸形患者和炎症患者身上发现淋巴囊肿有所增加，包括肾小球病和球外疾病等。