The structure of para-hydrogen clusters
The structure of para-hydrogen clusters
复制标题
仲氢团簇的结构
DOI：
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
J. Navarro
中科院分区：
文献类型：
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作者：
S. Warnecke;M. Sevryuk;D. Ceperley;J. Toennies;R. Guardiola;J. Navarro
用路径积分蒙特卡罗方法计算仲氢的径向分布
clusters $（{
m p} 联系我们
由N = 4-40个分子组成，通过一个
T=1.5时的Lennard-Jones势
m K}$显示了其他峰的证据
与用扩散蒙特卡罗方法（$T=0~{
m K}$）和
路径积分蒙特卡罗在$T leq 0.5~{
m K}$。结构的差异归因于在最低温度下的量子离域。
在有限温度下的新结构似乎与
经典结构计算的有效莫尔斯潜力，其中
为了解释大的零点能量，
比Lennard-Jones势更大
AbstractThe path integral Monte Carlo calculated radial distributions of para-hydrogen
clusters $({
m p} ext{-}{
m H}_2)_N$ consisting of N = 4-40 molecules interacting via a
Lennard-Jones potential at $T=1.5~{
m K}$ show evidence for additional peaks
compared to radial distributions calculated by diffusion Monte Carlo ($T=0~{
m K}$) and
path integral Monte Carlo at $T leq 0.5~{
m K}$. The difference in structures is attributed to quantum delocalization at the lowest temperature.
The new structures at finite temperatures appear to be consistent with
classical structures calculated for an effective Morse potential, which in
order to account for the large zero point energy, is substantially softer
than the Lennard-Jones potential.