Armchair single walled carbon nanotubes (3, 3) with different lengths were studied by AM1 and PM3 methods.
用半经验的AM1和PM3方法，对不同长度的扶手椅型单壁碳纳米管(3,3)进行了理论研究。
The adsorptive process of H2O molecule in model zeolite have been studied by PM3 semi empirical quantum chemistry method.
用PM3半经验量子化学方法研究了模型分子筛对水分子吸附的性质。
The geometry, electronic structures and electronic spectra of trans stilbene derivatives are systematically studied by PM3 and INDO/CI methods.
采用PM3和INDO/CI理论方法，系统研究了对称取代反式二苯乙烯衍生物的结构和电子光谱。
The electronic structure of products and reactants were studied by molecular orbital PM3 method. The reaction enthalpies and optimized configuration for products were obtained.
用半经验的量子化学PM3方法研究了反应物和产物的电子结构，得到了产物的最优构型和电荷键序分布以及反应焓变。
Using a semi empirical quantum mechanical method (PM3), we calculated the potential barriers of reactions of chemical vapor deposition (CVD) diamond films on Si(111) substrate.
本文采用PM3方法，计算了化学汽相沉积金刚石薄膜成核与生长阶段反应势垒。
At PM3/CIS level, the vertical excitation spectra were calculated and the vertical excitation energies and corresponding oscillator strength from the ground states to the excited states are obtained.
在PM3/CIS水平上计算了它们的电子光谱，得到了由基态到各激发态的垂直跃迁能和相应的振子强度。
At PM3/CIS level, the vertical excitation spectra were calculated and the vertical excitation energies and corresponding oscillator strength from the ground states to the excited states are obtained.
在PM3/CIS水平上计算了它们的电子光谱，得到了由基态到各激发态的垂直跃迁能和相应的振子强度。
应用推荐