bond dissociation energy
英 [bɒnd dɪˌsəʊʃiˈeɪʃn ˈenədʒi]
美 [bɑːnd dɪˌsoʊʃiˈeɪʃn ˈenərdʒi]
网络 键裂解能; 键离解能; 键解离能; 键分离能; 键的离解能
双语例句
- Quantitative Structure-property Relationship Study on N-H Bond Dissociation Energy of Arylamines
芳香胺类化合物N&H键离解能的定量构效关系研究 - There's a bond dissociation energy going from the lowest available level in each molecule to the dissociation limit where we pulled the atoms apart.
我们把每个分子从最低能量把原子拉开，所需要的能量，叫裂解键能。 - Evaluation of Bond Dissociation Energy for Carbon-Hydrogen Bond in Alkane and Its Application
烷烃中碳氢键离解能的估算及其应用 - The use of bond dissociation energy to analyze the geochemical behavior of uranium in the process of granitic magmatism
应用键分离能分析铀在花岗岩浆作用中的地球化学特点 - Theoretical study on the geometry and bond dissociation energy of Tri-EGDN and Tetra-EGDN
两种太根（Tri-EGDN和Tetra-EGDN）的几何结构和键裂解能的理论研究 - Though this way is different from those in which the bond enthalpy and equilibrium dissociation energy De can be obtained, the results of calculation are well in accord with experiment values of De.
该方法虽有别于求键焓和平衡离解能De，但计算结果和De的实验值甚相符合。 - Relationship between the C-NO_2 bond dissociation energy values and its position in nitroaromatic molecules with alpha C-H linkage
含AlphaC-H键的硝基芳香族炸药分子的C-NO2键离解能研究 - Theoretical calculation of bond dissociation energy and enthalpy of formation for trinitromethane
三硝基甲烷键离解能和生成焓的理论计算 - A simple approximate equation has been proposed in this paper. It can be used to estimate the bond dissociation energy of the covalent bond in conjugated systems from the π-bond order computed through the HMO methed.
本文提出一个由HMO法计算π键级的估算共轭体系中键离解能的简易近似公式。 - The molecular modeling of Shenmu coal macerals has been studied and the energy compositions, bond length and bond dissociation energy ( BDE) of different types of bonds in the vitrinite and inertinite have been compared by molecular mechanics and semi-empirical calculation method of quantum chemistry.
采用分子力学和半经验量子化学方法，研究了神木煤显微组分的分子结构模型，比较了镜质组和惰质组分子模型的能量构成、不同类型键的键长和键裂解能。 - It has been found that several theoretical parameters correlate well with the logarithm of free radical scavenging rate constant for the antioxidants. In these parameters, Δ HOF value characterizing the O-H bond dissociation energy was best studied.
已发现许多理论参数与抗氧化剂清除自由基速率常数的对数有良好的相关性，其中尤以表征O-H解离能的ΔHOF值研究得最深入。 - 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。 - By employing the DFT and reaction kinetics methods, two initial decomposition channels HONO elimination and N-N bond dissociation in DMNA molecule were investigated. The results show that N-N bond dissociation is the dominant initial step of gas-phase decomposition in energy and kinetics.
使用密度泛函理论和反应动力学方法研究了气相DMNA两种可能起始分解通道：HONO消去和N-N键断裂，能量和动力学的研究结果均表明N-N键断裂为气相DMNA起始热分解的主要途径。 - And the methods to calculate bond dissociation energy were summarized, as a result, the formula to calculate BDE was chosen in view of zero point energy correction while DFT were adopted.
全面总结了前人对键解离能的计算方法，选择了本文计算键解离能所采用的公式，考虑了零点振动能修正。 - Meanwhile, the potential curves of ground state and several low excited states of iodine molecule are separately calculated by UHF and CIS with 3-21G basis sets. The potential curves are used to calculate bond dissociation energy of iodine molecule.
同时，应用量子化学方法UHF和CIS结合基组3-21G分别对碘分子基态和几个低激发态进行扫描得到其基态和激发态的势能曲线，并从曲线计算得到碘分子的解离能。