用半经验的量子化学PM3方法研究了反应物和产物的电子结构，得到了产物的最优构型和电荷键序分布以及反应焓变。
The electronic structure of products and reactants were studied by molecular orbital PM3 method. The reaction enthalpies and optimized configuration for products were obtained.
本文提出，多重化学反应自由焓变、平衡常数的一步计算法，可在金属冶炼和诸多化学领域中广泛的应用。
This article introduces one-step calculating method of multi-chemical reactions free enthalpy change and equilibrium constant and its application in metal smelting and other many chemical fields.
前者包括反应自由焓、平衡常数、最大产量、气相分压以及熔盐电解理论分解电压的计算；
The former includes the calculation of reaction free enthalpy, equilibrium constants, maximum output, gaseous phase partial pressure and theoretical decomposition voltage of molten salt electrolysis.
利用时间分辨光声量热法测量了激光诱导人、牛，猪、马和兔的氧合血红蛋白光解反应的焓变和结构体积变化。
In this paper, the enthalpy and the conformational volume changes induced by laser photo-dissociation reactions of oxyhemoglobins of mammals, such .
用自由焓最小法计算了白银熔池熔炼反应平衡时各相的组成，引入物理悬浮修正公式。
The equilibrium compositions of Baiyin bath smelting process are calculated by the method of Gibbs energy minimization, and modified by physical suspension estimating equations.
其次，热量衡算时，将标准状态下单质的焓定义为所有组分的基准焓，不再需要反应热数据。
Secondly, the enthalpy of elementary substance under standard state is defined as the criterion of component enthalpy, thus reaction heat is no longer needed in energy balance.
考虑到氧压力对反应进行有重要影响，在标准自由焓与温度关系图中绘制了氧压力随温度变化的直线。
Considering oxygen pressure influencing the reaction greatly, the oxygen pressure line with temperature change was also drawn in the diagram above.
此外，在没有热容数据的情况下，可直接以各反应物和产物的焓值来计算。
It can calculate directly from enthalpy of reactants and products, if data of heat capacity is not available.
结合鲍林键焓假设，提出了一种热力学估算方法，计算结果表明，该反应热力学上可能发生，且是一个放热反应。
With Pauling bond enthalpy, a thermodynamic estimation method was proposed. The calculation result shows that the reaction may occur on thermodynamics, and is an exothermic reaction.
结合鲍林键焓假设，提出了一种热力学估算方法，计算结果表明，该反应热力学上可能发生，且是一个放热反应。
With Pauling bond enthalpy, a thermodynamic estimation method was proposed. The calculation result shows that the reaction may occur on thermodynamics, and is an exothermic reaction.
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