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Geometric configurations of three heterocyclic organic compounds are optimized by B3LYP method at the level of 6-31G(superscript *) and there are no imaginary frequences in vibrational analyses.

采用密度泛函理论中的B3LYP方法,在6-31G水平上对三种五元杂环物质进行了构型优化,对优化后的构型做振动分析,均未出现虚频率。

In this article, optical and electronic properties of ZnO doped by Al are studied based on DPT theory. Correlation energy of electron exchange is combined with GGA in the form of PW91. The elements doped by replacement and inside of ZnO are calculated. The lattice and electronic structure properties of these models are calculated and compared with the experiments and previous theoretical works.

采用基于密度泛函理论的总体能量平面波超软赝势法,电子交换关联能结合广义梯度近似PW9l形式,对Al原子不同掺杂位置的ZnO超原胞进行了几何优化,计算分析了晶体结构参数及掺杂模型的电子结构。

We analyze the focusing inversion which is based on the minimum gradient support functional provided by Zhdanov, M.

我们在分析了Zhdanov(2004)提出的基于最小支撑泛函聚焦反演方法的基础上,在目标函数中引入对角梯度支撑以改善倾斜电性分界面的反演效果。

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Since historical times,England ,where the early inhabitants were Celts, has been conquered three times .

从有历史以来,英国,在此地早期居住的是凯尔特人,已经被征服了三次。

Bluetooth OBEX File Transfer Enables the sending and receiving of files on your phone via Bluetooth.

蓝牙OBEX文件移动允许经过蓝牙传送和接受文件。。。。

The almost sure central limit theorem is a pop topic of the probability research in recent years,because it has many actual applications in the random analogue.

中文摘要:几乎处处中心极限定理是近几十年概率论研究的一个热门话题。它之所以引起人们的注意是由于它在随机模拟方面的实际应用参见Fisher