Tunneling splitting in polyatomic molecules: Application to malonaldehyde
Tunneling splitting in polyatomic molecules: Application to malonaldehyde
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DOI：
10.1063/1.1586252
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发表时间：
2003-06
影响因子：
4.4
通讯作者：
G. Mil'nikov;K. Yagi;T. Taketsugu;Hiroki Nakamura;K. Hirao
中科院分区：
文献类型：
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作者：
G. Mil'nikov;K. Yagi;T. Taketsugu;Hiroki Nakamura;K. Hirao
我们报告了一种准确有效的全维半经典从头计算方法，用于计算多原子系统中隧道效应引起的能级分裂。该方法适用于21维9原子丙二醛分子。氢原子转移的隧道分裂为 ΔE(H)=21.2 cm−1，氘原子转移的隧道分裂为 ΔE(D)=3.0 cm−1，分别与实验值 21.6 cm−1 和 2.9 cm−1 非常吻合。我们相信，目前的分析为长期存在的问题提供了最终解决方案。
We report an accurate and efficient full dimensional semiclassical ab initio method for calculation of energy level splitting due to tunneling in polyatomic system. The method is applied to 21-dimensional 9-atomic malonaldehyde molecule. The tunneling splittings obtained are ΔE(H)=21.2 cm−1 for hydrogen atom transfer and ΔE(D)=3.0 cm−1 for deuterium atom transfer, which are in excellent agreement with the experimental values of 21.6 cm−1 and, 2.9 cm−1 respectively. We believe that the present analysis gives the final solution to the longstanding problem.