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On the basis of the stable structures, the electronic spectra of these systems were studied by INDO/CI method.

以优化的稳定构型为基础，利用INDO/CI方法计算体系的电子光谱，同时用ZINDO。

Results of modestaccuracy can be obtained as long as little adjustment is made tothe CNDO/INDO parameters.

只要对CNDO／INDO参数稍加调节就有可能得到与实验数据相符合的结果。

The INDO Method Applicable to the Electronic Structure Calculation of Lanthanide Compounds I.

适用于计算镧系元素化合物电子结构的INDO方法Ⅰ。

The results show that the INDO/σ SCF method is a reasonable approximation for modelin...

结果证明INDO/σ SCF方法是模拟~(13)C NMR化学位移实验结果的一个合理近似。

The UV and NMR spectra of the complexes were calculated with the INDO/CIS (configuration interaction for singlet in intermediate neglect of differential overlap) and B3LYP/6-31G methods.

用INDO/SCI 和 B3LYP/6-31G方法分别计算了复合物的UV和NMR光谱。

The mechanism of the reaction was studiedin detail,in which excited state avaliable to carryout the excited state intramolecular proton transferreaction was recognized.The INDO/S-CI semiempiricalMO method was used to calculate transition energiesand oscillator strength,and assign spectra theore-tically,the calculated spectra values were basicallyconsistent with the experimental values.Themolecular orbital properties for the adjacent HOMO-LUMO of various kinds of conformersand anion species,thetransition properties and symmetry for thetransition from ground state to lower excited stateswere analysed,especially,no much study on theanion species all of the world.

位能曲线的求法满足反应坐标是反应过程中能量最小途径的定义，较详细地研究了各类反应的质子转移历程，认定在哪个激发态有利于发生激发态分子内质子转移反应，用INDO/S-CI半经验MO方法进行跃迁能和振子强度计算及光谱的理论指认，计算的光谱值和实验值基本吻合，并分析了各种异构体和阴离子的HOMO-LUMO附近的轨道性质，各跃迁态的跃迁性质和对称性，尤其是对阴离子的研究国内外尚不多见。

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。

All of the possible 21 isomers for C_77N~+, an isoelectronic molecule of C_78, were investigated by the INDO methods based on C_78(C_2V).

用INDO系列方法对C78(C2V)的等电子体C77N+的所有21种可能异构体进行系统的理论研究。

The electronic structure and spectroscopic properties of some dicyano group verbenone deriatives were investigated by means of quantum chemistry semiempirical AM1 and INDO methods.

利用量子化学半经验AM1及INDO/ SCI方法研究了双氰基马鞭草烯酮衍生物的电子结构和光谱性质。

With these differences, however, that in the East aristocracies became religious, in the West civil or political, the proposition that a historical era of aristocracies succeeded a historical era of heroic kings may be considered as true, if not of all mankind, at all events of all branches of the Indo-European family of nations.

在东方，贵族政治成为宗教的，而在西方，贵族政治成为民事的或政治的，虽然有着这些区别，但是，在一个英雄国王历史时代的后面跟着来了一个贵族政治的历史时代，这样一个命题是可以被认为正确的，纵使并不对于全人类都是如此，但无论如何，对于印度—欧罗巴（Indo－ European）系各国是一概可以适用的。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。