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So, the aromaticity of acenaphthenyl groups in C_2 gum should be the least. In order to explain the reason, quantum chemical calculation is utilized. The optimized geometrical structrures of condensed aromatics in C_1 gum, C_2 gum and C_3 gum are calculated at B3LYP/6-31G* levels. We find that some phenyl groups in acenaphthenyl groups are coplanar and have the largest conjugated structure.

为了解释其原因,我们利用量子力学方法进行了计算,研究了三种稠环基团在B3LYP/6-31G*基组水平下优化得到的几何结构,发现苊式多苯基苯基中的萘环和中间的苯环共面,电子离域性最大,而其他二者所有苯环都不共面,发生了明显地扭曲;同时,在优化几何结构的基础上,对三种化合物进行了前线分子轨道的分析,利用密度泛函理论方法(density function theory,DFT)计算了稠环基团的最高占有轨道和最低未占轨道之间的能量差,即能隙,发现C_2胶上苊式多苯基苯基的Eg最小,解释了C_2胶具有最好的辐射保护效果的原因。

By the B3LYP calculation of DFT, the difference in changes of energy and charge of ion probe C〓 and C〓 interacting with hBN and graphite respectively and the difference in frontier orbital energy level reveal difference in electroaffinity of hBN and graphite. It could be indicated that hBN only shows weak electropositivity, and will not be able to accept electrons from metal.

根据密度泛函B3LYP方法的计算结果,从六方氮化硼与石墨的前线轨道能级和两者对离子探针的作用能及C〓和C〓的电荷变化不同所表现出的在电亲和性上的差异,揭示了金属难以插入六方氮化硼层间的原因是六方氮化硼仅显弱的电正性,不能接受金属转移来的电子。

Halogenated aromatic compounds with great q〓(the most negative net atomic charges on an atom of the molecule), ENC (electron-nuclear attraction energy of the one-center term for the carbon atoms of the weakest carbon-halogen bond), qc (thenet atomic charges on the carbon atom of the weakest carbon-halogen bond) and E〓 tend to be reductively dehalogenated slow, while halogenated aromatic compounds with high values of △E (the difference of front-line orbital energy), EEC (electron-electron repulsion energy of the one-center term for the carbon atoms of the weakest carbon-halogen bond), Mw, q〓 and α tend to be reductively dehalogenated fast.

卤代芳烃化合物的整个分子的最负的原子净电荷,键序最小的碳卤键中碳原子的单中心项电子-核吸引能,该碳-卤键上碳原子的净电荷和E〓与该卤代芳烃化合物还原脱卤的速率常数负相关;而前线轨道间隙能,键序最小的碳卤键中碳原子的单中心项电子-电子推斥能,Mw,q〓和α与该卤代芳烃化合物还原脱卤的速率常数正相关。

American officials must know that the newspaper is a Falun Gong front. They must know that Wang has a history of picketing consulates, asking anti-communist questions in press conferences and protesting against Beijing for harvesting organs from fellow disciples in prison camps and for canceling her passport. They must have known that she would take the priceless opportunity to go into hysterics during Hu's proudest moment.

美国官员必定知道该报纸是法+轮功的前线喉舌;必定知道王文怡有过一些令北京不快的历史,包括在领事馆外示威、在记者会上发问有关反共产主义问题、抗议北京当局从其被关押监狱的同伴身上采集器官和取消她的护照;必定知道她会利用这珍贵的机会,在胡锦涛最自豪的时刻歇斯底里地发作。

Out of Merton College, while we are talking about just feeling rushed to the side of the Church College to see Harry Potter, there has been ranked after the group, it appears that Harry Potter is the big attraction, we row A will, immediately to the front, her husband suddenly said he did not like Harry Potter, do not want to spend so much money to eat him, I thought, that took nearly 300 money really is not worth a canteen, So we ran out of the team, which under no place to go, and her husband in the tourist guide on a big picture of the dinosaurs, said that to go there, I saw, ha ha free Museum of Oxford, and there are also free pittrivers Museum Is much point.

在默顿学院,而我们所谈论的只是感觉送往一侧的教会学院看到哈利波特,还有被评为集团后,似乎哈利波特是个大的吸引力,我们连续意愿,立即前线,她的丈夫突然说他不喜欢哈利波特,不想花太多钱给他吃,我想,这花了将近300钱真的是不值得一间餐厅,所以我们跑出去了球队,这在任何地方可去,和她的丈夫在导游的一个大图片的恐龙,他说,去那里,我看到了,哈哈免费的博物馆,牛津大学,也有免费的博物馆很多pittrivers点。

Whatever the outcome of the potential rebranding of fruit and vegetables (carrots march into war, aubergines win promotions and a potato is elected as President) this study is certainly a neat demonstration of one more aspect of our everyday experience which is directly influenced by our beliefs and values.

无论给水果蔬菜换商标的结果如何(可能胡萝卜被送到了前线,茄子得到了晋升,又或者土豆被选为了总统),这份研究都肯定是对这个结论的最好证明,那就是我们对某些方面的日常体验是直接受我们的观念和价值观的影响的。

Properties of frontier orbital of xanthogen formates and ethoxycarbonyl thionocarbamates, including HOMO energy, shape of HOMO and atomic HOMO density, were calculated with quantum chemistry programs GW03 and FUJISTU CAChe. According to the results, the relationship between selectivity of such two kinds of collectors and their quantum chemical indices was investigated to discuss the feasibility of applying them in screening chalcopyrite collectors.

摘 要:利用量子化学软件GW03和FUJISTU CAChe计算黄原酸甲酸酯类、乙氧羰基硫氨酯类黄铜矿捕收剂的前线轨道的性质—HOMO能量、HOMO形状以及药剂组成原子的HOMO密度,并结合这两类药剂的浮选结果研究这些量化参数与药剂选择性之间的联系,探讨这些参数作为选择黄铜矿捕收剂判据的可行性。

Leader of those Armies bright, Which but th' Onmipotent none could have foyld, If once they hear that voyce, thir liveliest pledge Of hope in fears and dangers, heard so oft [ 275 ] In worst extreams, and on the perilous edge Of battel when it rag'd, in all assaults Thir surest signal, they will soon resume New courage and revive, though now they lye Groveling and prostrate on yon Lake of Fire, [ 280 ] As we erewhile, astounded and amaz'd, No wonder, fall'n such a pernicious highth.

& V2:撒但这样说后,别西卜答道:&除了全能者,谁也不能战胜的,光辉的三军首领呀,他们正在恐怖和危险中切望生命的保证,他们一听到您的声音,马上就会重新鼓起勇气,振奋精神,他们往常在激战中陷于苦斗时,在危急的前线进行冲锋时,总是听您可靠的号令的;现在,他们匍伏偃卧在火湖里,跟我们刚才一样,惊魂、失魄,那也难怪,从那么高的天上摔下来!

Far from the slurs of terrorism with which it too often associated, the Middle East is in fact steeped in a rich and diverse literary tradition – from the Holy Qur'an to Omar Khayyam, from Rumi to Kahlil Gibran. Moreover, its marvelous contemporary poetry offers a distinct reflection of cultural depth and personal reality for us to behold: Turkey, with its proud imperial legacy and historical burden; Israel and Palestine, confluence of civilizations and land of strife; Kurdistan, which has nearly the same population as Taiwan, divided and suppressed by its neighbors, since World War I the most humiliated and disenfranchised of peoples; and Iraq, situated in the cradle of civilization – the valleys of the Tigris and Euphrates Rivers – caught up in the frontline of war at the beginning of the 21st century. In addition, we are visited by representatives from Iceland – a small country with a noble culture – and newly independent Slovakia. All of these nations stand as mirrors of ourselves.

不被「恐怖主义」污名化的中东,从古兰圣训到奥玛珈音,从鲁米到纪伯仑,实有丰富多元的文学传统,而他们优秀的当代诗歌创作,亦鲜明地反映了文化厚度与切身现实,足让我们以全新的眼光分享──拥有帝国遗产与历史包袱的土耳其;文明交锋、强权倾轧的以色列与巴勒斯坦的土地;人口与台湾相当的库德族,被四分五裂且遭各国镇压,成为一次大战以来最屈辱的无国之民;而伊拉克身处世界文明发祥的两河流域,却沦为二十一世纪首当其冲的战火前线……此外,还有小国寡民却独尊文化的冰岛,以及独立不久的斯洛伐克,处处可以给我们借鉴。

Therefore, despite early November 1941, the Kremlin has been in sight in the distance, the Soviet government and foreign embassies have been moved to Moscow 800 km east of the kuibyshev, but on November 7 As in previous years, Stalin still in Red Square October Revolution Day military parade conducted by the troops available (including from the Far East and Siberian Military District to transfer the force) has just been reviewed to receive input on the battlefield, to December 5, 1941 the Germans were to stop the offensive, they have the logistical supply line To the limit, along with fronts in the rear of the guerrillas continue to undermine the Soviet Union, has been difficult to attack the front-line troops, following the Victoria - the German "invincible" crush on this myth.

所以尽管1941年11月初,克里姆林宫已遥遥在望,苏联政府和外国使馆已迁往莫斯科以东800公里的古比雪夫,但11月7日斯大林依然如往年一样在红场进行十月革命节阅兵,受阅部队(包括由远东及西伯利亚军区调来的部队)刚刚接受完检阅即被投入战场,到1941年12月5日德国人的攻势被遏止时,他们的后勤补给线已经达到极限,再加上战线后方苏联游击队的不断破坏,前线部队的进攻已经难以维继了——德军&天下无敌&的神话就此粉碎。

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This one mode pays close attention to network credence foundation of the businessman very much.

这一模式非常关注商人的网络信用基础。

Cell morphology of bacterial ghost of Pasteurella multocida was observed by scanning electron microscopy and inactivation ratio was estimated by CFU analysi.

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