系数泛函

The hydrogen bonding of 1:1 complexes formed between acetamide and three kinds of isomers of picolines have been completely investigated using B3LYP method at various basis set levels from 6-31G to 6-31+G and 6-31++G. The results show that the interaction energies of hydrogen bond complexes between acetamide and picoline isomers have great effects on the values of h_.

2采用密度泛函理论等方法研究了乙酰胺分子分别与甲基吡啶三种异构体分子以1：1的比例形成的氢键络合物，从B3LYP/6-31G到6-31++G基组水平进行了优化，利用结合能数据讨论了焓对作用系数的差异。

The polynomial function bases are used to form the approximately matching function. Moreover, the discrete values of grey image is transformed to polinomial function that are exact fit at the considered pixel locations. As a result, The mathematical operations performed such as derivation, integration, and gradient evaluation also give out the polynomial functions, therefore, the system of undetermined coefficient equations is derived to be a system of linear algebraic equations.

我们把立体匹配过程看作泛函的极小化过程，因此选用变分问题近似解法的Ritz法构造数值算法，以多项式函数为基构作匹配函数的近似解，进而又利用多项式过样值点的拟合将离散的灰度图象变换为多项式函数，因此计算中所需的求导，积分，及梯度运算的结果仍然是多项式函数，最终将待定系数方程组化为线性代数方程组。

We have calculated the electronic structure and optical properties of zinc blende structure ZnSe under different high pressure by means of plane wave pseudo-potential methodwith generalized gradient approximationin this paper.The total energy,density of state,energy band structure,and optical absorption and reflection properties under high pressure are calculated.Furthermore,we analyzed the change of electron structure,band structure and optical properties under high pressure using the results of experiment and theory

运用密度泛函理论体系下的平面波赝势和广义梯度近似方法，利用第一性原理计算了不同的压强下ZnSe晶体闪锌矿结构，得到了它的平衡晶格常数、总能量、电子态密度分布、能带结构、光反射与吸收系数等性质，具体讨论了高压下ZnSe的电子结构，并且结合实验结果定性地分析了高压下的光学性质。

In the forth part, the heterotactic enthalpic pairwise interaction coefficients between amino acids and butanediol isomers (1,3-butanediol, 1,4-butanediol and 2,3-butanediol) at 298.15K and 310.15K are discussed.

第五部分：采用密度泛函理论等方法研究了甘氨酸分子分别与丁二醇的三种异构体分子以1：1的比例形成的氢键络合物，从B3LYP6-31G到6-31 G基组水平进行了优化，利用结合能数据讨论了焓对作用系数的差别。

But we don't care about Battlegrounds.

但我们并不在乎沙场中的显露。

Ah! don't mention it, the butcher's shop is a horror.

啊！不用提了。提到肉，真是糟透了。