离解能

键离解能（bonddissociationenergy，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。

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 .

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。

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.

F2，Cl2和Br2离解能的不同理论水平的比较计算

Comparative Calculation of Dissociation Energies of F_2.Cl_2 and Br_2 at Different Theoretical Levels

NH（2-3）~（0-1+）离解能等的高级ABINITIO计算与评价

High-level ab initio Calculation and Assessment of the Dissociation and Ionization Energies of NH_2 and NH_3 Neutrals or Cations

第三部分介绍了孙卫国等建立的研究双原子分子振动能谱和离解能的新方法代数方法（AlgebraicMethodAM）和代数能量方法（AlgebraicEnergyMethodAEM）。

Part 3 introduces the Algebraic Method ( AM ) and Algebraic Energy Method ( AEM ) which are proposed to study the full vibrational energy spectra and dissociation energies of diatomic molecules .

我们建议的离解能新公式和AIM振动能谱为用现代实验技术难以精确测量或实验代价太高的很多双原子分子体系提供了一条获得精确分子离解能的简便易行的新物理途径。

The proposed analytical formula and the AM vibrational spectrum provide a new physical route to obtain accurate molecular dissociation energies De for many diatomic molecular states whose accurate values of experimental De may not be available .

C-H，C-N，C-O，N-N的键离解能和键长的计算

Calculations of bond dissociation energies and bond lengths of C-H , C-N , C-O , N-N

第一部分介绍了精确研究双原子分子电子态的完全振动能谱的代数方法（AlgebraicMethod；AM），并建立了研究分子离解能的代数能量方法（AlgebraicEnergyMethod；AEM）；

In part one , an algebraic method ( AM ) used to study the full vibrational energy spectra of diatomic molecular electronic states is outlined . An algebraic energy method ( AEM ) is proposed to study the molecular dissociation energies .

nak分子3~1∏电子态的高能级振动能谱和离解能的理论研究

On the High-lying Vibrational Energy Spectra and Molecular Dissociation Energies for the 3 ~ 1 Π Electronic States of NaK Molecule

采用多种方法和基组组合优化计算了SiH（SiD）自由基分子基态的平衡结构，振动频率和离解能。

The equilibrium geometries , harmonic frequencies and dissociation energies of the ground state of SiH ( SiD ) are calculated using several methods with different basis sets .

本文计算了基态自由基N2H（~2A′）的平衡几何、离解能、偶极矩、力常数和振动频率。

The present paper is to provide the calculated results of equilibrium geometry , energy , dipole moment , force constants and vibration frequencies for the ground state free radical N_2H ( ~ 2A ' ), from which an analytical potential function has been derived .

巯基化合物键离解能的密度泛函和CBS-Q方法研究

Theoretical Studies on Bond Dissociation Energies for Some Thiol Compounds by Density Functional Theory and CBS-Q Method

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。

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 .

烯丙位化学键均裂离解能及其取代基效应

Homolytic Bond Dissociation Energies of Allylic Compounds and Related Substituent Effects

芳香胺类化合物N&H键离解能的定量构效关系研究

Quantitative Structure-property Relationship Study on N-H Bond Dissociation Energy of Arylamines

有限差分法计算双原子分子的离解能

Calculations of Dissociation Energies of Diatomic Molecules Using Finite Differential Approach

三硝基甲烷键离解能和生成焓的理论计算

Theoretical calculation of bond dissociation energy and enthalpy of formation for trinitromethane

得出了离解能与振动光谱常数之间的关系。

It concludes the relationship of energy of dissociation and vibrating spectral constant .

烷烃中碳氢键离解能的估算及其应用

Evaluation of Bond Dissociation Energy for Carbon-Hydrogen Bond in Alkane and Its Application

它的离解能只有0。01千焦每摩尔。

It only has a dissociation energy of . 1 kilojoules per mole .

卤素双原子分子部分电子态的完全振动能谱和离解能

Full Vibrational Energy Spectra and Dissociation Energies for Some Electronic States of Diatomic Halogen Molecules

碳氢键键离解能与伸缩振动频率

C-H bond dissociation energies and stretching frequencies

用光谱法测定碘分子离解能

Measurment of Iodine Molecular Dissociation Energy

第二项是离解能。

Number two is dissociation energy .

因此实际上我们可以直接进行比较，对氮分子与氢分子的离解能，或键的强度。

So what we can actually directly compare is the dissociation energy or the bond strength of nitrogen versus hydrogen .

第一部分概述了研究双原子分子的振动能谱和离解能的意义。

Part 1 briefly describes the importance of the vibrational spectrum and the molecular dissociation energy of diatomic molecular electronic states .

在特定相位条件下，由此计算出的键长和离解能与实际值相吻合。

Under the condition of phase difference given , the bond-length and dissociation energy calculated are quite consistent with the experimental values .

相反，氢分子在我们周围到处都是，一个氢分子的离解能，是432千焦每摩尔。

In contrast , the dissociation energy of a bond for hydrogen , and molecular hydrogen is everywhere around us , we see432 kilojoules per mole .

因此，我们其实可以想到应该如何计算，氢分子的离解能，那么我们开始做一下吧。

And so we can actually think about how do we calculate what the dissociation energy should be for h2 , so let 's go ahead and do this .

~7lih分子x~1∑~+态的平衡几何、谐振频率、离解能及其解析势能函数

The Accurate Equilibrium Geometry , Harmonic Vibrational Frequency , Dissociation Energy and Analytical Potential Energy Function for the State X ~ 1 Σ ~ + of ~ 7LiH Molecule