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1.
应用哈里森(Harrison)键联轨道法和固体物理理论和方法,考虑到原子的高阶非简谐振动,计算了ZnSe类石墨烯化合物的σ键和π键的极性、简谐系数和非简谐系数,得到它的德拜温度和定容热容量随温度变化的解析式以及形变引起的极性参量的改变量,探讨了形变对ZnSe类石墨烯极性的影响,并讨论了原子非简谐振动对化合物热力学性质的影响,结果表明:在300 K到1600 K温度区间内,简谐近似下,ZnSe的德拜温度为常量,热容量随着温度的升高呈非线性增大,其中温度较低时变化较快,温度较高时变化较慢并随着温度的升高而趋于常量.考虑到非简谐项后,德拜温度随着温度升高而增大,几乎为正比关系,而热容量的值比简谐近似的值有所减小,与第一非简谐项的影响相比,第二非简谐项的影响很小.形变对ZnSe类石墨烯的极性有重要的影响,在它的几种形变中,剪切形变对σ键的极性的影响最大,而键长形变对π键的极性的影响最小.温度愈高,非简谐效应愈显著.  相似文献   
2.
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.  相似文献   
3.
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.  相似文献   
4.
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。  相似文献   
5.
邸友莹张剑  谭志诚 《中国化学》2007,25(10):1423-1429
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.  相似文献   
6.
7.
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。  相似文献   
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9.
李刚 《物理与工程》2002,12(1):60-61,59
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。  相似文献   
10.
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.  相似文献   
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