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。
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