利用化学势的概念，导出气相、液相和复相化学反应体系的热力学平衡常数表示式。
Thermodynamic equilibrium constants of chemical reactions which involve gaseous phases condensed phases and complex phases are strictly deduced in terms of chemical potential.
对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近；
The calculation results for the lattice constant, bulk modulus, cohesive and electronic band structure agree with that results of ah initio pseudpotential method.
计算结果表明，在第一性原理计算方法中，赝势的选用和基函数的确定对计算结果起很大影响，不同的基函数对应不同的硅单晶的晶格常数。
The results show that in ab initio method the choice of pseudopotential has great influence, and different basis function leads to different lattice constant in si material.
数值计算结果表明，杂质结合能不仅依赖于电子有效质量和材料的静态介电常数，而且对没有外加势场时量子阱中电子几率密度的空间分布也很敏感。
The numerical results show that the binding energy depends on not only the effective mass and dielectric constant but also the spatial distribution of the electron probability density.
同时又利用最新的平衡振动常数计算了o_2~+的上下态rkr势，用rkr势的结果计算了四重态跃迁的不同振动带的frank-condon因子。
Furthermore the rkr potential curves of both the a and b quartet states of o_2~+ were derived based on the latest equilibrium constants and franck-condon factors were listed in this thesis as well.
物质的聚集状态不同，因而定义的标准状态不同，故在标准状态时的化学势各异，标准平衡常数与标准态化学势有关，与经验平衡常数有别。
As substances are in different aggregated states, there are different definitions of standard states, and different chemical potentials in standard states.
物质的聚集状态不同，因而定义的标准状态不同，故在标准状态时的化学势各异，标准平衡常数与标准态化学势有关，与经验平衡常数有别。
As substances are in different aggregated states, there are different definitions of standard states, and different chemical potentials in standard states.
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