EHMO

基本解釋

Its electronic structure is discussed by using EHMO method.
而且還用EHMO方法研究了配合物的電子結(jié)構(gòu)。
So the one-dimension band structures of [poly (para-phenylene)] (PPP) and its alkoxyl derivatives are calculated by the EHMO method (BICON-CEDiT code).
因此,我們利用該方法,采用BICON-CEDiT程序包優(yōu)化了聚對苯撐(PPP)及其系列2,5位烷氧基取代衍生物的幾何結(jié)構(gòu),并計算了各自的一維能帶結(jié)構(gòu)和電子態(tài)密度圖。
In this paper, activity problems of transition metals for molecular oxygen were studied by quantum chemical method, combining HMO with EHMO and CNDO.
本文用我們自已建立的以HMO為主的量子化學(xué)方法研究了過渡金屬對氧分子的活化問題。
Reactivity of electrophilic substitutions of different positions on phenanthrene are discussed according to the theory of Resonance,PMO method and EHMO method.
利用共振論、PMO法、EHMO法;對菲親電取代反應(yīng)各位點(diǎn)的活性進(jìn)行了解釋.
On the basis of the tight-binding approach in the energy-band theory,the EHMO crystal orbit program to be used in a microcomputer was compiled in the FORTRAN language.
根據(jù)能帶理論中緊束縛近似方法，用FORTRAN語言編制了適于微機(jī)使用的EHMO晶體軌道程序。