HF dimer in small helium clusters: interchange-tunneling dynamics in a quantum environment.
HF dimer in small helium clusters: interchange-tunneling dynamics in a quantum environment.
复制标题
小氦团簇中的 HF 二聚体：量子环境中的交换隧道动力学。
DOI：
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发表时间：
2002
影响因子：
8.6
通讯作者：
K. Schmidt
中科院分区：
文献类型：
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作者：
A. Sarsa;Z. Bačić;J. W. Moskowitz;K. Schmidt
我们提出了 (4)He(n)(HF)(2) 团簇的交换隧道分裂的扩散量子蒙特卡罗计算，n = 1-10。对于 n = 1-4 簇，隧道分裂迅速减少，对于 n>4 则减慢得多。 (4)He(n)(HF)(2) 计算得出的减少量相当于最近测量的超过 2000 个 He 原子纳米滴中 HF 二聚体的隧道分裂减少量的 74%。前四个 He 原子通过占据包围隧道路径 C(2h) 过渡态的赤道环，非常有效地淬灭交换隧道效应。
We present diffusion quantum Monte Carlo calculations of the interchange tunneling splitting of (4)He(n)(HF)(2) clusters, n = 1-10. The tunneling splitting decreases rapidly for n = 1-4 clusters, and much more slowly for n>4. The decrease calculated for (4)He(n)(HF)(2) represents 74% of the reduction in the tunneling splitting measured recently for HF dimer in nanodroplets of more than 2000 He atoms. The first four He atoms quench the interchange tunneling very efficiently by virtue of occupying the equatorial ring which encircles the C(2h) transition state of the tunneling pathway.