In apatite crystal structure, the composition characteristics of some frontier molecular orbits and Fermi levels are discussed by means of DV-X_α calculations.
采用量子化学从头算起方法中的RHF(HartreeFockRoothaan)具体方法,利用STO-3G基组,对磷灰石矿物表面的能级、前线轨道组成等性质进行计算;并在磷灰石的特征结构下,应用DV-Xα法考查了磷灰石的前沿轨道和Fermi能级等性质。
The temperature of open-fire furnace is higher,the speed of steel wire must be fast,so the DV value of the furnace is higher and the heat efficiency can be rai.
不同的炉子应采用不同的热处理工艺 ,明火炉DV值较高 ,温度高、车速快 ,可以提高热效率。
It is concluded that the Dv value is constant approximately when heat treatment furnace adopts radiation heating as main mode,and use concrete example to analyze and discuss the application scope of the law.
用传热学理论并借助计算机对钢丝在纯辐射加热条件下温度变化的情况进行推算,归纳出当钢丝热处理炉采用辐射为主的加热方式时,存在Dv值近似为常数的规律,用具体案例分析讨论这一规律的适用范围。
