Harmonic vibrational frequencies 谐振子振动频率
The mechanism of reaction is first studies through the vibrational frequencies which is relative to the activation energy. A new study method of analyzing reaction mechanism is presented.
本文中利用计算得到光 谱数据(振动频率)来分析反应势能垒的高低,这一理论方法在国际 上属首次报道,探讨了频率变化幅度和活化能之间的定性关系,提供 了研究反应机理的又一个新的有用的理论方法。
参考来源 - 自由基化学反应的机理和动力学研究The calculations based on DFT have been used in many areas; the results are also in good agreement with the experimental results in calculating vibrational frequencies.
基于密度泛函理论的计算已经用在很多领域,并取得丰硕的成果,在计算振动频率上也与实验结果符合的很好。
参考来源 - 分子在金属纳米颗粒上吸附行为的理论和实验研究·2,447,543篇论文数据,部分数据来源于NoteExpress
The lattice vibrational frequencies aren't the same any more.
晶格振动频率,总是不一样的。
The relaxation rate for various vibrational frequencies are calculated also.
计算了不同振动频率下的弛豫速率。
The structural and vibrational frequencies of Uracil in hydrated form is discussed.
对水合尿嘧啶分子中,尿嘧啶分子的结构和振动频率的改变做了讨论。
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