晶格振动德拜模型的新思考

利用对德拜模式密度的修正入手，重新讨论了频率函数的热容量，得到了在高、低温极限与实验相符合的结论，该模型保留了德拜模型的优点，又对其不足之外进行了修正，同时给出了修正项的来源。     

理想气体吸热和放热的讨论

根据热力学第一定律和理想气体状态方程推导了理想气体的热容量公式,并对理想气体在p-V图上的直线过程和循环过程的温度变化及吸热和放热进行了讨论.     

对MDTA中测样品热容量的准恒温法的评述

对用调制差热分析（ＭＤＴＡ）准恒温法测样品热容量的情形进行了讨论。通过结合最基本的热传导定律和ＭＤＴＡ模型，指出了目前国际上测量样品热容量的准恒温法只能得到在所测温度范围内的物质热容量平均值，调制温度的幅度越大或调制频率越高，所得到的热容量数据越平滑。在所测温度范围内样品热容量基本不变时，用ＭＤＴＡ准恒温法较好；但当样品热容量在所测温度范围内有明显变化时，用传统差热分析法（ＤＴＡ）更好一些。     

Thermochemistry on the Complex of Erbium Perchlorate with L-α-Glutamic Acid [Er2（L-Glu）2（H2O）6]（ClO4）4·6H2O（s）

A coordination compound of erbium perchlorate with L-α-glutamic acid, [Er2（Glu）2（H2O）6]（ClO4）4·6H2O（s）, was synthesized. By chemical analysis, elemental analysis, FTIR, TG/DTG, and comparison with relevant literatures, its chemical composition and structure were established. The mechanism of thermal decomposition of the complex was deduced on the basis of the TG/DTG analysis. Low-temperature heat capacities were measured by a precision automated adiabatic calorimeter from 78 to 318 K. An endothermic peak in the heat capacity curve was observed over the temperature region of 290-318 K, which was ascribed to a solid-to-solid phase transition. The temperature Ttrans, the enthalpy △transHm and the entropy △transSm of the phase transition for the compound were determined to be： （308.73±0.45） K, （10.49±0.05） kJ·mol^-1 and （33.9±0.2） J·K^-1·mol^-1. Polynomial equation of heat capacities as a function of the temperature in the region of 78-290 K was fitted by the least square method. Standard molar enthalpies of dissolution of the mixture [2ErCl3·6H2O（s）＋2L-Glu（s）＋6NaClO4·H2O（s）] and the mixture {[Er2（Glu）2（H2O）6]（ClO4）4·6H2O（s）＋6NaCl（s）} in 100 mL of 2 mol·dm^-3 HClO4 as calorimetric solvent, and {2HClO4（1）} in the solution A＇ at T=298.15 K were measured to be, △dHm,1=（31.552±0.026） kJ·mol^-1, △dHm,2 = （41.302±0.034） kJ·mol^-1, and △dHm,3 = （ 14.986 ± 0.064） kJ·mol^-1, respectively. In accordance with Hess law, the standard molar enthalpy of formation of the complex was determined as △fHm-=-（7551.0±2.4） kJ·mol^-1 by using an isoperibol solution-reaction calorimeter and designing a thermochemical cycle.     

Thermodynamic Properties of Higher-Dimensional RN Black Holes

A general calculation formula of the heat capacity for the HRN black holes is derived. The heat capacities for Q, Φ＋ and γ- fixed are obtained. Assuming that the charge-mass ratio of fluctuation modes does not exceed the extremal value, the minimum charge-mass ratio of the black holes for which the heat capacity is positive is determined.     

三螺旋蛋白质中孤立子的温度效应

在作者已给出的描述三螺旋蛋白质分子的哈密顿函数基础上，得到了孤立子存在的临界温度和热容器，其结果与实验结果一致。     

Thermodynamic Properties and Relative Stability of Polyhydroxylated Dibenzo-p dioxins Calculated by Density Functional Theory

In this work, partial thermodynamic properties of polyhydroxylated dibenzo-p-dioxins (PHODDs) are calculated by density functional theory (DFT) with the Gaussian 03 program at the B3LYP/6-311G** level. By comparing the total energy Eθ values, it is found that two types of hydrogen bonds exist in PHODDs, one between a hydroxyl and the parent compound (dibenzop-dioxin) with bond energy of approximate 15.7 kJ/mol and the other between two ortho hydroxyl groups with higher bond energy of about 18.3 kJ/mol. Hydrogen bonds have an effect on the conformation stability. On the basis of evaluating the strength of these two types of hydrogen bonds, 75 most stable congeners are ascertained. The relations of calculated thermodynamic parameters (total energy Eθ, zero-point vibrational energy ZPE, correction value of thermal energy Ethθ, heat capacity at constant volume CVθ) with the number and position of hydroxyl substitution (NPHOS) are also discussed. The results show that the NPHOS models can be used to predict the thermodynamic properties for PHODD congeners. In addition, the values of molar heat capacities at constant pressure (Cp,m) from 200 to 1000 K for PHODD congeners are calculated, and the temperature dependence relation of Cp,m is obtained with the least-squares method.     

Ni(pz)_4Br_2型络合物的光、热、磁性质的理论研究

本文利用d8（D*（4h））对称性与d8（D*（2h））对称性线性叠加d8［（1－C2）D*（4h）＋C2D*（2h）］作为Ni2+离子的环境品场，借助于强场能量矩阵和全组态混合EPR理论对Ni（pz）_4Br_2型络合物的吸收光谱、肖特基（Schottky）热容量和顺碰碰化车进行了统一计算和理论分析．理论结果与实验观测值符合甚好．从而对Ni（pz）_4Br_2的光、热、磁性质作出了完整、合理的理论解释．