VIBRATION MIXING IN TERMS OF NORMAL MODES
VIBRATION MIXING IN TERMS OF NORMAL MODES
复制标题
普通模式下的振动混合
DOI：
10.1021/j100079a009
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发表时间：
1994
期刊：
影响因子：
--
通讯作者：
Y. Kurita
中科院分区：
文献类型：
--
作者：
Tsuneo Hirano;T. Taketsugu;Y. Kurita
为了从振动相互作用的角度理解和预测分子性质和化学反应，提出了振动混合和振动映射两种方法。用微扰方法导出的振动混合方程可以定性地预测相互作用系统中碎片分子的简正模如何相互混合。振动映射可以定量地反映相互作用系统中振动混合的发生。为了验证，这两种方法被应用到HF-NH 3和H2 CO-H2O系统。
For the understanding and prediction of molecular properties and chemical reactions in terms of vibration interaction, two methods, ie, vibration mixing and vibration mapping, are proposed. Equations for vibration mixing, derived by a perturbational method, can predict qualitatively how the normal modes of fragment molecules mix with each other in the interacting system. Vibration mapping can show quantitatively how the vibration mixing in the interacting system occurs. For demonstrations, these two methods were applied to the HF-NH3 and H2CO-H2O systems.