单键

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。

To cut selected text,press the shift key +the backspace key.to copy selected text,press the alt key and click the trackwheel .to paste selected text,press the shift key and click the trackwheel.

按住shift键+del键可以剪切文本；按alt键单击滚轮可以复制文本；按住shift键单击滚轮可以粘贴文本

We found that the time coefficients of POTT 、POTTOT and POTPyOT in solution are the same (~0.6ns) due to Intersystem crossing.However, the decay ISC time coefficient is 2.0ns for POTPy. We propose that rotation of the single bond between adjacent thiophenes enhances the rate of ISC. The results of these compounds in PMMA films and theoretical calculations confirm this mechanism.

在动力学量测方面，POTT、POTTOT及POTPyOT在溶液的结果是相似的，系统间转换过程的衰减时间常数都是~ 0.6 ns，然而在POTPy溶液中~ 2.0 ns，我们推测噻吩与噻吩之间单键的旋转运动加速了系统间转换的过程，而这个假设将由PMMA薄膜及理论计算的结果来加以证实。

Rapid cell selected, regional, rows or columns: the mouse click to select the current cell; click the region to be selected first cell, and then drag the mouse to the last cell can be two selected region between; worksheet click the Select All button, you can select the current worksheet; hold down the Ctrl click or drag using the mouse, you can select multiple nonadjacent cells or regional; select a region first cell, hold down the Shift key click on the angle of regional cells, can be between the selected rectangular area; click the line number can be selected corresponding to the entire line; click out the corresponding label can be selected out of the whole; along its line number or a list of drag the mouse, or to select the first row or first column, hold down the Shift key to select the end of the row or column, you can select a number of adjacent rows or columns; first select the first row or first column, and then hold down the Ctrl key to select other non-adjacent rows or columns; If you want to increase or decrease in the activities of the cell area can be selected by holding down the Shift key click the lower right corner of the region the last cell, the cell activities and the click between the cells will become a rectangular area to select a new region.

快速选中单元格、区域、行或列：鼠标单击可以将当前单元格选中；单击待选中区域的第一个单元格，然后拖动鼠标至最后一个单元格，可以将两者之间的区域选中；单击工作表的全选按钮，可以将当前工作表选中；按住 Ctrl 单击或使用鼠标拖动，可以选中不相邻的多个单元格或区域；选中某区域的第一个单元格，按住 Shift 键单击区域对角的单元格，可以将两者之间的矩形区域选中；单击行号可将对应的整行选中；单击列标号可将对应的整列选中；沿行号或列表号拖动鼠标，或者先选中第一行或第一列，按住 Shift 键选中结束行或列，就可以选中相邻的多个行或列；先选中第一行或第一列，然后按住 Ctrl 键选中其他不相邻的行或列；如果您想增加或减少活动区域中的单元格，可以按住 Shift 键单击选中区域右下角的最后一个单元格，活动单元格和所单击的单元格之间的矩形区域就会成为新的选中区域。

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。

It is found that the melting points of borides of IVB and VB group elements are higher than their simples. It is because their hybridization levels are higher, and their single bond radius are shorter.

发现IVB，VB族元素的硼化物熔点都比相应的单质有较大提高，原因是组成元素的杂阶升高，单键半距随杂阶升高而逐渐下降。

That includes a stylish "Nah" box made of real china that actually contains a 1.5TB hard drive, a bamboo sheet that supposedly acts as a laptop cooling pad, a pair of vase-shaped speakers, various mice decorated with Chinese opera masks and, of course, no shortage of eye-catching USB drives.

充电座可以容纳的对象，从手机/相机/摄影机的锂电池、AA / AAA 充电电池、USB 装置（5V 输出）皆可以；不过因为没有内置的电池，所以一旦带到户外去，则要靠 AA / AAA 电池、锂电池当作电力来源；另外充电部份，最多可以一次帮五种装置/电池充电，也支持单键电池激活、快速充电等；跳转后有其它角度照片以及细节介绍。

In the third chapter, a series of high-resolution ro-vibrational spectra of HDOmolecule was analyzed. It was found that: there is no evidence of the existence of thecommon Fermi type interaction in the (300) state but a strong local resonancewith several accidentally crossing states was found.

我们发现，HDO的(1 0 O)／(0 2 0)谱带间有着强烈的Fermi共振相互作用，而(3 0 0)谱带则没有受到这种相互作用的影响，但是存在着强烈的局部共振；对于(5 0 0)带，则可以看成是一个比较理想的局域模单键振动态。

The results of calculation analyses show that the reactions take place at the 5/6 single bond of the C60(NCH3)2 and follow a stepwise mechanism.

计算结果表明， CH3N3加成在C60(NCH3)2的两个不同位置的5/6单键上的反应均遵循分步机理。

The electronic structure and electronic spectra of [Mo2Sn]2-(n = 6-9) with Mo-Mo single bond are studied by SCF-CI.

使用SCF-CI方法研究了含有Mo-Mo单键的原子簇离子体系[Mo~2Sn](n=6~9)的电子结构及电子光谱。

With Death guitarist Schuldiner adopting vocal duties, the band made a major impact on the scene.

随着死亡的吉他手Schuldiner接受主唱的职务，乐队在现实中树立了重要的影响。

But he could still end up breakfasting on Swiss-government issue muesli because all six are accused of nicking around 45 million pounds they should have paid to FIFA.

不过他最后仍有可能沦为瑞士政府&议事餐桌&上的一道早餐，因为这所有六个人都被指控把本应支付给国际足联的大约4500万英镑骗了个精光。