1) averaged bond dissociation energies
平均键离解能
2) average bond energy
平均键能
1.
It is concluded that the average bond energy E m is equivalent to the Fermi level E F on free electronic band.
根据半导体自由电子能带模型 ,文中在面心立方 (fcc)晶体、体心立方 (bcc)晶体和 6角密堆积 (hcp)晶体中研究自由电子能带的平均键能 Em 和费米能级 EF 的关系 ,并得出自由电子能带的平均键能 Em 相当于费米能级 EF 的研究结果。
2.
In free electron band model of three different crystal structures,face\|centered cubic (fcc),body\|centered cubic (bcc),and hexagonal close\|packed (hcp) structures,we fine that the average energy of the four lowest band eigenvalues and the five sub\|low band eigenvalues (called as average bond energy E m) is rather close to Fermi level E F.
在面心立方 (fcc)、体心立方 (bcc)和六角密堆积 (hcp) 3种不同结构晶体的自由电子能带模型中 ,发现 4个最低能带与 5个次低能带本征值的平均能量 (称为平均键能 ,Em)与费米能级 (EF)相当接近 ;并进一步在hcp结构的钛(Ti)、锆 (Zr)和铪 (Hf)以及bcc结构的铁 (Fe)等金属中 ,采用从头赝势能带计算方法和平均键能计算方法 ,证实在这些金属的实际能带中 ,平均键能 (Em)值仍然非常接近于费米能级 (EF)值 。
3.
One of the model theories for band aligning is average bond energy model,in which the average bond energy is used as a reference level for determining valence band offsets.
将平均键能方法推广应用于应变层异质结的价带和导带阶研究。
3) Bond dissociation energy
键离解能
1.
By comparing the computed energy and available experimental result,we find that the B3LYP,B3P86 and CBS-Q methods are unable to give a good result of bond dissociation energy,however,the.
用B3LYP,B3PW91,B3P86,CCSD配合不同大小的基组及CBS-Q方法计算了在分子NH2NO2,CH3NNO2,(CH3)2NNO2和RDX中离解掉二氧化氮的键离解能。
4) bond dissociation enthalpy
键离解能
1.
The electrostatic effect constants for the substituents in an aromatic system were used firstly to study the bond dissociation enthalpy (BDE) of a halomethane system Y-CHnX3-n (n=0,1,2 and 3; Y=H,F,Cl,Br and I; X=F,Cl,Br and I).
将芳环上取代基的电子效应参数引入卤代甲烷,以卤代甲烷分子Y-CHnX3-n(n=0~3;Y=H,F,Cl,Br,I;X=F,Cl,Br,I)中Y—C键的标准键焓EYs-C与中心C原子相键连原子的场/诱导效应之和ΣFi、共轭效应之和ΣRi以及诱导偶极之和Σ(α×F)为参数,建立了一个定量估算卤代甲烷分子中Y—C键离解能(BDE)的通用模型,BDE(Y—C)=57。
5) Bond dissociation energy
键解离能
1.
Through estimating the activation energy values of elementary reactions by the bond dissociation energy of the reaction system, it is calculated that 2, 6-dichloropyridine is the major product in the photochemical chlorination of 2-chloropyridine, which is consistent to the results of the experiment.
并从键解离能估计基元反应的活化能角度计算得出2 氯吡啶光氯化优先生成2,6 二氯吡啶,与实验事实相符。
6) bond dissociation energy(BDE)
键离解能
1.
The bond dissociation energy(BDE) for removal of the NO_2 group from the benzene ring and from the alkyl were calculated for the two class molecules employing B3LYP method of Density Functional Theory with the 6-31G~* basis set.
并分别对这两类炸药分子苯环上的C-NO2和烷基上的C-NO2键离解能进行了同等水平的计算。
2.
The bond dissociation energy(BDE) for removal of the NO2 group from the benzene ring and from the alkyl were calculated for the four molecules employing the B3LYP-6-31G*、B3P86/6-31G* and B3LYP-6-311G* methods of Density Functional Theory,respectively.
并对这些炸药分子苯环上的C-NO2和烷基上的C-NO2键离解能分别进行了三种理论水平的计算。
3.
The bond dissociation energy(BDE) is a basic factor which can influence the chemical activity and is an import factor in the course of the free group.
键离解能(bond dissociation energy,BDE)是影响化学活性的一个基本因素,也是自由基过程中的关键因素。
补充资料:共价键键能
分子式:
分子量:
CAS号:
性质:在标准状况下,双原子分子的解离能就是它的键能。它反映了该键的强度。对于多原子分子,由于断开一个键分成两部分时,每一部分都可能有键或电子的重排,因而键的解离能并不等于键能。一个分子中全部化学键键能的总和等于该分子分解为组成它的全部原子时所需要的能量。据此,可由解离能实验值归纳得到共价键键能平均值。例如,CH4分解为1个C和4个H所需能量为1665千焦/摩,由此得C—H键的键能EC-H=1/4 ×1665=416.5千焦/摩。
分子量:
CAS号:
性质:在标准状况下,双原子分子的解离能就是它的键能。它反映了该键的强度。对于多原子分子,由于断开一个键分成两部分时,每一部分都可能有键或电子的重排,因而键的解离能并不等于键能。一个分子中全部化学键键能的总和等于该分子分解为组成它的全部原子时所需要的能量。据此,可由解离能实验值归纳得到共价键键能平均值。例如,CH4分解为1个C和4个H所需能量为1665千焦/摩,由此得C—H键的键能EC-H=
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