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。
Dynamic equations for the proton solitons excited in the hydrogen bonded systems have been obtained by using completely quantum-mechanical method from our Hamiltonian.
根据我们所提出的在氢键系统中的新哈密顿函数，并且使用完整的量子力学方法，本文得到了该系统中激发的质子孤立子的动力学方程组。
The quantum mechanical indices of 26 antischistosomal bromoacetic esters were computed by the HMO method.
本文用HMO法机算了26个有抗日本血吸虫病活性的溴乙酸酯类，求得它们的各项HMO指标。
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