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
The density was estimated theoretically by the Monte-Carlo method,and the enthalpy of formation was estimated by designing reactions which have equal bonds and equal electronic pairs.
用B3LYP法,在6-31G基组水平上优化了FOF-18的几何构型,得其稳定的几何构型;在振动分析的基础上求得体系的振动频率、IR谱;采用Monte-Carlo方法预估了密度;设计等键等电子反应计算了生成焓;运用Kamlet公式预测爆速、爆压和爆热;将计算性能与CL-20的性能作比较。
Its 0-order index and 1-order index were related,respectively,with lattice energy,enthalpy of formation,ion hydrated energy of 20 kinds of alkali halides,internuclear distance bond length of gaseous alkali halides,lattice energy of 20 kinds of alkali-earth metal halides,51 kinds of ion hydrated heat,and 80 kinds of ion standard heat of formation,then some regression equations were suggested.
用mG的0,1阶指数分别与20种碱金属卤化物的晶格能U1、生成焓ΔfHm、离子水化能ΔhGθm、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种金属离子水合热ΔhHhθ和80种离子标准生成热ΔfHθm关联,所获得的0,1阶指数的拟合回归方程的相关系数(复相关系数)分别为0。
This paper deals with ion's normal state in solution and ion's defin ition of normal formation enthalpy, normal formation free energy and normal entr opy, describes their calculation methods, which can help to solve the questions about electrolyte in solution.
提出溶液中离子的标准态及离子的标准生成焓、标准生成自由能、标准熵定义,论述了它们的计算方法,有助于解决电解质溶液中的有关问题。
1kJ·mol-1,standard molar formation enthalpy is -4865.
经恒压燃烧热换算与标准生成焓转换得到蓖麻油的恒压摩尔燃烧热为-32428。
Indices ()~ mP 0 and 1 were fitted, respectively, with the heat of formation,ionic hydration energy, lattice energy ,internuclear distance bond length (gaseous state)of 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(指)数为m和80种离子标准生成焓ΔfH 0。
Using“leave-one-out” techni1que,the prediction of the heat of formation of all the collected c.
对环烃化合物以不同原子间距离为基础 ,辅助有描述共轭效应的 π电子个数组成描述符集 ,用人工神经网络的优势关联分子结构与分子性质的关系 ,计算了收集到的和环烃化合物的摩尔生成焓 ,采用“留一法”预报结果满意 ,相关系数 r=0 。
The heat of formation and frontier orbital of possible monomeric aluminate species , hydroxyl radical( · OH), hydrogen radical(·H) and the products of some reactions in caustic aluminate solutions were computed with a semi-empirical quantum chemical method AM1.
采用半经验量子化学计算方法AM1,计算了超声场作用下铝酸钠溶液中可能存在的各类铝酸根离子、自由基以及它们之间发生反应的可能产物的热力学生成焓和前线轨道数据。
It was proposed that the enthalpies of formation is affected by three main factors for RX compounds,alkyl group R,substituted group X,and interaction between R and X.
将单取代烷烃RX(X=Cl,Br,I,NH2,NO2,CHO等)分子结构分为两个区域R和X来提取分子结构参数,从三方面影响因素:烷基R,取代基X,R与X相互作用,来定量关联RX气相生成焓。
A thermochemical cycle was designed at 25?℃, the chemical reaction and standard enthalpy of formation were measured by a solution calorimeter, and the solution reaction of [2Dy(NO_3)_3·6H_2O+2Glu+6NaClO_4·H_2O] and [Dy_2(Glu)_2(ClO_4)_4·9H_2O+6Na.
300kJ/mol,计算得到配合物Dy2(Glu)2(ClO4)4·9H2O(s)在25℃时的标准生成焓ΔfHΘm,25℃=-6476。
0 mol ?L-1HCl and ethyl alcohd absolute, a new thermochemical cycle is designed to determine the standard enthalpy of formation for Cd(p-tol)2Cl2.
598kJ·mol1-,并计算出了配合物Cd（p-tol）2Cl2的标准生成焓。
A new thermochemical cycle has been designed to determine the standard enthalpy of formation for Mn(p tol) 2Cl 2.
用溶解量热法测定聚凝相反应的焓变 ,并进一步得到指定物质未见报道的标准生成焓数据 ,是一种较准确的研究手段。
In former paper,we had studied the relationship between standard molar enthalpy of formation of 37 one-valence-metal-halide and structural parameter C,and had obtained good result In this paper.
研究45种2∶2型化合物的标准生成焓与结构参数C间的关系。
From the result,the standard molar enthalpy of formation of Yb(Ala) 4(NO 3) 3·H 2O has been calculated to be Δ fH m θ[Yb(A.
2K时的标准生成焓ΔfHθm ,2 98。
It is found that the linear relationship between standard molar enthalpy of formation of 37 one valence metal halide and structural parameter \%C\% is satisfactory.
借助于电负性均恒原理 ,计算一价金属卤化物中各原子的电荷 ,在此基础上定义一个新的参数C ,研究 3 7种一价金属卤化物的标准生成焓与C的关系 ,发现C与一价金属卤化物标准生成焓之间有令人满意的线性关
In this paper, the ionic absolute standard heat of formation is gotten.
本文将给出水溶液中离子的绝对标准生成焓。
Determination of Standard Enthalpies of Formation of the Complexes of 8-Hydroxyquinoline with Transition Metallic M(II);
8-羟基喹啉过渡金属配合物的标准生成焓测定
A New Structural Parameter Used for Estimating Standard Molar Enthalpy of Formation of Compounds;
一个用于预测化合物生成焓的新结构参数
Studies on relationship between standard formative enthalpies of alkylbenzenes and topological index Xz;
烷基苯标准生成焓与拓扑指数Xz的关系研究
The Determination of the Standard Enthalpies of Formation for Coordination Compound of Rare Earth Sm(hq)_2Ac;
稀土配合物Sm(hq)_2Ac的标准摩尔生成焓的测定
Estimation of Standard Enthalpy of Formation of Alicyclic Organic Compounds by a Higher-Grade Bonding Method;
二级键加和法估算脂环烃有机物标准生成焓
Determination of Standard Enthalpy of Formation of the Acetyl-pyrazolone Schiff Base
乙酰吡唑啉酮双席夫碱标准摩尔生成焓的测定
Forecast of Alkenes Standard Enthalpies of Formation Based on Factorial Analysis
基于因子分析法的烯烃气态标准生成焓预测
Synthesis of Samarium Nitrate with Alanine Complex and Standard Molar Formation Enthalpy of Its Ion;
硝酸钐丙氨酸配合物的合成及其配离子的标准生成焓
Calorimetry Study of the Standard Formation Enthalpy of Erbium Nitrate With Alanine Complex Ion
硝酸铒丙氨酸配合物的合成及其配离子的标准生成焓
Synthesis of Cerium Nitrate with Alanine Complex and Standard Molar Formation Enthalpy of Its Ion
硝酸铈丙氨酸配合物的合成及其配离子的标准生成焓
The linear relationship between the gas phase standard enthalpies of formation and the substituent constants is discussed.
讨论了气态摩尔标准生成焓与取代基常数间的线性关系。
Studies on the Standard Formation Enthalpies of Halide of Rare Earth by Using RBF Network;
径向基函数神经网络与稀土卤化物标准生成焓的研究
Relationship Between Topological Index~mG and Lattice Energy or Standard Enthalpy of Formation;
拓扑指数~mG与卤化物的晶格能和标准生成焓的关系
Correlation Study on Bond Topological Indices and Standard Enthalpy of Formation and Standard Free Energy of Halids;
键参数拓扑指数与卤化物标准生成焓标准自由能的相关性研究
Determination of Standard Formation Enthalpy for Complexes of Histidinc with Zinc (Ⅱ) by Solution Calorimetry;
组氨酸与锌(Ⅱ)配合物标准生成焓的溶解量热法测定
Thermochemical Study of the Reaction of Europium Perchlorate Coordinated with L-Glutamic Acid;
高氯酸铕与L-谷氨酸配合物单晶体的标准生成焓及热化学研究
STUDIES ON THE RELATIONSHIP BETWEEN BOND PARAMETERTOPOLOGICAL INDEX Y_Z AND STANDARD ENTHALPIES OFFORMATION OF -△_fH_m~θ TRANSITION METALS HALIDES;
过渡金属卤化物标准生成焓与拓扑指数的相关性