查询词典 bond energy

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。

There are 20 of these, one for each type of transfer of a high-energy bond from ATP to the amino acid, which provides the energy for peptide bond formation during ARANSLETION.

这种酶有20多种，每一种都对应于一类氨基酸。而这个连接过程发生的同时伴有来自 ATP 的一个高能磷酸键转移到氨基酸上，它提供了转录中多肽键形成的能量。

Shuenn is a covalent bond uniform crack more energy, so you have selected the use of UV-radiation energy raises the line as an energy raises one of the main form.

顺为共价键均均裂需要较大的能量，所以选择了采用紫外光线的辐射能引发作为能量引发的主要形式之一。

Accordingly, in order to provide insight into the function of coenzyme B12 and the mechanism of enzymatic catalysis, it is necessary to investigate the conformational change of corrin ring accompa-nying the Co-C bond homolysis, the Co-C bond dissociation energy, and the factors influencing the Co-C bond strength.

激光诱导时间分辨光声量热法(laser-induced optoacoustic calorimetry，简称LIOAC；或time-resolved photoacoustic calorimetry，简称PAC)是在纳秒至微秒时间量级上直接定量检测激光诱导光化学反应及光生化反应过程中能量传递以及有关反应分子体积变化的新方法。

Indices~ mP 0 and 1 were fitted, respectively, with the heat of formation,ionic hydration energy, lattice energy ,internuclear distance bond lengthof 20 kinds of alkali halides; with the lattice energy of 20 kinds of alkali-earth metal halides,with the ionic hydration heat of 51 kinds of metals, and with the ionic standard heat of formation of 80 kinds of i.

用mP的0和1阶指数分别与20种碱金属卤化物的生成焓ΔfH m、离子水化能ΔhG m、晶格能U1、气态碱金属卤化物核间距R0，20种碱土金属卤化物的晶格能U2，51种金属离子水合焓ΔhH m关联，拟合的回归方程的相关系数为m和80种离子标准生成焓ΔfH 0.9753(0.9834)、0.9761(0.9816)、0.9964(0.9986)、0.9967(0.9967)、0.9789(0.9890)、0.9901和0.9805，满足优级或良级标准。

The metallic bond has made develop the energy band theory arriving at a metallic bond , concrete annotation of model angry from classical free electron the nature that the metallic bond forms and metal crystal physical property.

金属键由经典的自由电子气模型发展到金属键的能带理论，具体地诠释了金属键形成的本质与金属晶体的物理性质。

However, the thermal stability of metallic coordination polymer hardly enhanced in comparison with the polymer never coordinated transitional metallic ions. The reason might be that the energy of coordinate bond formed between metallic ion and polymer was trival in comparison with that of covalent bond in polymer. It started with coordinate bond when the coordinate polymer decomposed under high temperature, so it engendered little for the thermal stability at high temperature.

而金属配聚物较未配位金属的配体高温热稳定性提高不大，可能是由于金属离子与配体之间形成配位键的键能与配位体内的共价键键能相比要小得多，当金属配聚物受热裂解时，首先从配位键开始，因此对高温热稳定性的影响甚微。

Because of the nondirectional property of ionic bond and the fully delocalized property of pi electrons on carbon layers, translation will not change the electronic structure of carbon layers, resulting in that A-GIC and AE-GIC hare quite good lubrication as well. The electrons come from metals mainly transfer to the delocalized pi orbitals of carbon layers, and the increase of delocalized electrons will make metal graphite intercalation compound more electro-conductive than graphite itself. Because ionic bond between metals and carbon layers is weaker and its lattice energy is much less than that of typical NaCl crystal, so metals could be left from interlayers. The Mulliken populations of C-C in intercalation compounds are smaller than that of graphite, and the HOMO energy level of GIC is higher than that of graphite too. These Lead to that GIC will easier be oxidized.

由于离子键没有方向性，又由于碳层中的π电子是充分离域的，所以碳层不会由于平移而改变其电子结构，金属石墨层间化合物仍具有很好的润滑性；金属失去的电子主要转移到碳层的离域π轨道中，碳层离域电子增多使金属石墨层间化合物的导电性比石墨增强；金属与碳层间的离子键强度比较弱，其晶格能远小于典型的离子晶体，因而金属易从石墨层中脱出；金属石墨层间化合物中的C-C间Mulliken布居值小于石墨中C-C间的值，且金属石墨层间化合物的HOMO能级也高于石墨的HOMO能级，所以石墨层间化合物中的碳原子较石墨更易被氧化。

Ritz variation method was used to find the numerical relation between the energy near the ground-state of the hydrogen molecular ion H 2 + and the changes of the variation parameter and the bond length,the computation formula of bond length and ground-state energy for H 2 + was also obtained by means of the method of parabolic interpolation .

用Ritz变分法求出了氢分子离子H2 +基态能量附近的能量随变分参数和分子键长变化的数值关系，并用抛物线插值法获得了H2 +键长和基态能量的值及其计算公式，比文献 [1，2 ]更接近于实验值。

Kinds of Schiff base derivatives of 2-N-benzylidene Furanmethanamine have been designed. The Net Charges of main atoms, bond lengths, bond angles, dihedral angles, IR have been calculated by means of HyperChem6. 0 program. 36 kinds of Schiff base derivatives of benzylidene adenine have been designed. Also the net charges of main atoms, bond lengths, bond angles, dihedral angles, IR, the energy gap △E between HOMO and LUMO and the nonlinear second-order polarizability β have been calculated by means of HyperChem6. 0 program. The calculated results indicated that the nonlinear second-order polarizability β were up in accordance with the △E down.

设计了腺嘌呤缩苯甲醛36种衍生物，计算了这些分子的气相几何，腺嘌呤缩苯甲醛中各原子的电荷分布，最高占有轨道HOMO和最低未占有轨道LUMO的能量以及它们之间的能量差△E，同时还计算了这些分子的二阶非线性极化率β，我们发现腺嘌呤缩苯甲醛的二阶非线性光学系数与△E有近似一致的变化关系，随着△E的减小，二阶非线性光学系数有增大的趋势。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。