键

Unfortunately, it has been shownthat these methods are not suitable to study about chemical bonds due to not involvingchemical bonds. In order to consider chemical bonds obviously, we have proposed an atom-bondelectronegativity equalization model on the basis of density-functionaltheory and electronegativity equalization principle. The main contents of our atom-bond electronegativity equalization model contain:(1)Considering the fact that there are varies of chemical bonds in molecules andpartitioning the molecular electron density as summations of atomic electron densitiesand chemical bond's electron densities, we obtained the basic equations of atom-bondelectronegativity equalization model: the expression of the total energy 〓, theexpression of the atom electronegativity 〓 and the expression of the bondelectronegativity 〓.

为了明确地考虑和处理分子中存在的化学键，以便能够更好地描述体系中的电荷分布进而准确地描述分子体系中的有关物理化学性质，尤其是与化学键有关的物理化学性质，我们在密度泛函理论和电负性均衡原理基础上提出了原子-键电负性均衡模型，原子-键电负性均衡模型的主要内容是：(1)考虑到分子体系中存在各种化学键这个事实，将分子空间看成是由原子区和化学键区组成的，将分子的单电子密度表达成为分子中各组成原子的单电子密度和各化学键的单电子密度的加和，从而得到了原子-键电负性均衡模型的基本方程：分子体系总能量〓和分子中原子电负性〓和化学键电负性〓表达式。

The results show: the strongest bond is the Al-Al bond in the segregated cell without containing vacancy, where the Al atomic covalence radius is greater than that of Li atom in the cell; while the strongest bond is the Al-Li bond in the segregated cell containing vacancy, and the Al atomic covalence radius in the cell is less than that of Li atom. Since the difference of electronagativity between the Al and Li atoms is obvious, it is inclined to formed the Al-Li segregated cell of short range order structure in the condition of vacancy present. The short range order structure containing vacancy is probably the embryo or precursor structure of the metastable phase δ′(Al3Li). Because the strongest covalent bond in the Al-Li-vacancy segregated cell in alloy formed in quenching is the main strength reason for supersaturated solid solution of alloy. The bond net of succeeding precipitation of δ′(Al3Li) has the picture of anisotropic Al-Al bonding and the bond intensity enhanced. Since the δ′(Al3Li) is coherence with matrix, the bond net strength is enhanced by the precipitation of δ′(Al3Li) and so strengthen the alloy.

计算结果表明：不包含空位的偏聚晶胞的键络最强键为Al—Al键，其中Al原子的共价半径较Li原子的共价半径要大；而含空位的偏聚晶胞的最强键为Al—Li键， Al原子的共价半径要比Li原子的共价半径要小；在空位存在的情况下，由于Al原子与Li原子的电负性相差明显，促使Al和Li原子结合，倾向形成Al-Li短程序结构偏聚区，这种含空位的短程序结构很可能就是δ′(Al3Li)亚稳相的前兆结构和生长胚胎；由于Al-Li-空位有序偏聚晶胞的Al—Li键络比基体键络要强许多，因此，淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用；后续析出的δ′(Al3Li)亚稳相键络各项异性显著，键络强度明显提高；由于Al3Li与基体共格，其大量均匀弥散析出起到提升基体整体键络强度，同样对合金产生强化作用。

The results show: the strongest bond is the Al-Al bond in the segregated cell without containing vacancy, where the Al atomic covalence radius is greater than that of Li atom in the cell; while the strongest bond is the Al-Li bond in the segregated cell containing vacancy, and the Al atomic covalence radius in the cell is less than that of Li atom. Since the difference of electronagativity between the Al and Li atoms is obvious, it is inclined to formed the Al-Li segregated cell of short range order structure in the condition of vacancy present. The short range order structure containing vacancy is probably the embryo or precursor structure of the metastable phase δ'(Al3Li). Because the strongest covalent bond in the Al-Li-vacancy segregated cell in alloy formed in quenching is the main strength reason for supersaturated solid solution of alloy. The bond net of succeeding precipitation of δ'(Al3Li) has the picture of anisotropic Al-Al bonding and the bond intensity enhanced. Since the δ'(Al3Li) is coherence with matrix, the bond net strength is enhanced by the precipitation of δ'(Al3Li) and so strengthen the alloy.

计算结果表明：不包含空位的偏聚晶胞的键络最强键为Al-Al键，其中Al原子的共价半径较Li原子的共价半径要大；而含空位的偏聚晶胞的最强键为Al-Li键，Al原子的共价半径要比Li原子的共价半径要小；在空位存在的情况下，由於Al原子与Li原子的电负性相差明显，促使Al和Li原子结合，倾向形成Al-Li短程序结构偏聚区，这种含空位的短程序结构很可能就是δ'(Al3Li)亚稳相的前兆结构和生长胚胎；由於Al-Li-空位有序偏聚晶胞的Al-Li键络比基体键络要强许多，因此，淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用；后续析出的δ'(Al3Li)亚稳相键络各项异性显著，键络强度明显提高；由於Al3Li与基体共格，其大量均匀弥散析出起到提升基体整体键络强度，同样对合金产生强化作用。

The results show that the calculated cell parameters are in agreement with the experimental ones. The interactions between Li—N and Al—N are strong ionic bonds in Li3AlN2. The interaction between N and H is strong covalent bond and the interaction between Li and N is strong ionic bond in LiNH2. The calculated reaction enthalpies are 23.7 and 55.3 kJ/mol, respectively, which are in agreement with the experimental ones.

结果表明：Li3AlN2的Li—N、Al—N键主要为离子键，LiNH2的N—H键主要为共价键，Li—N键主要为离子键；298 K时贮氢反应的反应焓计算值分别为23.7和55.3 kJ/mol，与实验值均符合得较好；反应中各固态、气态物质的晶胞的结构优化后的晶格常数、键长与键角等与相应的实验值均符合较好。

Pressing the UP/DOWN key to select the contents of inner playing format, pressing the LEFT/RIGHT key to select the previous or the next page. And you can select the playing modes such as Normal, Repeat one, Repeat All by pressing the MODE key. When selecting one page, pressing the OK key, then it will start to play. During the playing, pressing MODE key to select 11 different tone such as Jazz, class, dance, heavy, disco, soft , live, hall, flat, rock, pop. Pressing REC key to make A-B recycle playing, pressing OK key to pause.

按上下选择键进行内部播放格式目录选择，按左右选择进行目录下的上一页面和下一页面的选择，在当选择的页面时，可按机体侧面的MODE键选择播放模式(如：顺序播放，单曲循环，全曲循环)三种播放模式，当选择要播放的页面时，按五方向键中的OK键，此时可进入播放状态，在播放过程中，按MODE键可进行11种音效选择(爵士乐，聚会，舞蹈，重低音，狄斯高，柔软声，活泼，大厅，平坦的，摇滚，爆劲jazz class dance heavy disco soft live hall flat rock pop)，操作REC键可进行A~B回放，按方向键中的OK键可暂停播放或播放功能。

Pressing the UP\/DOWN key to select the contents of inner playing , pressing the LEFT\/RIGHT key to select the previous or the next page. And you can select the playing modes such as Normal, Repeat one, Repeat All by pressing the MODE key. When selecting one page, pressing the OK key, then it will start to play. During the playing, pressing MODE key to select 11 different tone such as Jazz, class, dance, he**y, disco, soft , live, hall, flat, rock, pop. Pressing REC key to make A-B recycle playing, pressing OK key to pause.

按上下选择键进行内部播放格式目录选择，按左右选择进行目录下的上一页面和下一页面的选择，在当选择的页面时，可按机体侧面的MODE键选择播放模式(如：顺序播放，单曲循环，全曲循环)三种播放模式，当选择要播放的页面时，按五方向键中的OK键，此时可进入播放状态，在播放过程中，按MODE键可进行11种音效选择(爵士乐，聚会，舞蹈，重低音，狄斯高，柔软声，活泼，大厅，平坦的，摇滚，爆劲jazz class dance he**y disco soft live hall flat rock pop)，操作REC键可进行A~B回放，按方向键中的OK键可暂停播放或播放功能。

If as a result of body shell keycap stuck with the key causes of the "key card" failure, may be key in the cap and put a gasket between the pads can be used稍硬some plastic (such as floppy disk jacket abandoned) made, its size is equal to or slightly larger than the key body size, and location by the rod through the ammonium can open a free passage under the square hole, in accordance with its set of poles, the plug cap; use this pad chip cap with the key body to prevent stuck, you can repair button; If as a result of spring fatigue, shrapnel resistance causes large card key failure, then the Special button to open the body, a little stretching to restore flexibility to reset the spring; Remove the key precursor to the resumption of shrapnel.

若是由于键帽与键体外壳卡住的原因造成"卡键"故障，则可在键帽与键体之间放一个垫片，该垫片可用稍硬一些的塑料做成，其大小等于或略大于键体尺寸，并且在按杆通过的位置开一个可使铵杆自由通过的方孔，将其套在按杆上后，插上键帽；用此垫片阻止键帽与键体卡住，即可修复故障按键；若是由于弹簧疲劳，弹片阻力变大的原因造成卡键故障，这时可特键体打开，稍微拉伸复位弹簧使其恢复弹性；取下弹片将键体恢复。

Second, the instructions 1, remote control buttons: 0-9 keys, the red button to reset button,"SET" button to SET for the end,""," CLEAR "key to remove key,"▲"as is"▼ timer starts,"for the countdown began," on "and" pause key for ∨"to" TIME ","MODE" button, the clock display keys,"the timing for 1" for 12 hours system clock,"2" for 24 hours system clock.

二、使用说明 1、遥控器按键说明：0-9数字键、红色键为复位键，"SET"为设置键，""为结束键，"CLEAR"为清除键，"▲"为正计时开始键，"▼"为倒计时开始键，"∧"为暂停键，"∨"为继续键，"TIME"为时钟键，"MODE"为计时显示键，"1*"为时钟12小时制键，"2*"为时钟24小时制键。

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。

If as a result of body shell keycap stuck with the key causes of the "key card" failure, may be key in the cap and put a gasket between the pads can be used稍硬some plastic (such as floppy disk jacket abandoned) made, its size is equal to or slightly larger than the key body size, and location by the rod through the ammonium can open a free passage under the square hole, in accordance with its set of poles, the plug cap; use this pad chip cap with the key body to prevent stuck, you can repair button; If as a result of spring fatigue, shrapnel resistance causes large card key failure, then the Special button to open the body, a little stretching to restore flexibility to reset the spring; Remove the key precursor to the resumption of shrapnel.

若是由于键帽与键体外壳卡住的原因造成&卡键&故障，则可在键帽与键体之间放一个垫片，该垫片可用稍硬一些的塑料做成，其大小等于或略大于键体尺寸，并且在按杆通过的位置开一个可使铵杆自由通过的方孔，将其套在按杆上后，插上键帽；用此垫片阻止键帽与键体卡住，即可修复故障按键；若是由于弹簧疲劳，弹片阻力变大的原因造成卡键故障，这时可特键体打开，稍微拉伸复位弹簧使其恢复弹性；取下弹片将键体恢复。

By the time of its fall, most of the prisoners were writers who had written against the corruptions of the government.

到它被攻陷的时候，里面多数的犯人是写了反对政府贪污文章的作家。

The most obvious variation to ovum morphological character was that the color was changed from light green to sepiaceous in embryonic development, and all the ovums were almost hatched after 96h.

在胚胎发育过程中卵的形态特征最明显的变化是颜色从淡绿到深褐色，卵在发育96h后卵基本全部孵化。