Ground state configurations of model molecular clusters
Ground state configurations of model molecular clusters
复制标题
模型分子簇的基态构型
DOI：
10.1063/1.466518
复制
发表时间：
1994
影响因子：
4.4
通讯作者：
G. Patey
中科院分区：
文献类型：
--
作者：
A. Clarke;G. Patey
我们用Monte Carlo模拟方法确定了模型分子偶极团簇的基态构型。簇大小范围为N=3至N=20。分子模型包括球对称硬球或Lennard-Jones相互作用，以及偶极-偶极、偶极-四极和四极-四极相互作用。分子极化率也被包括在一些计算中。我们首先发现了偶极硬球团簇的基态构型，然后系统地将四极矩和分子极化率从零增加到小分子的典型值。讨论了我们的结果与真实的分子团簇的相关性。
We have determined the ground state configurations of model molecular dipolar clusters using Monte Carlo simulations. Cluster sizes ranged from N=3 to N=20. The molecular models consisted of spherically symmetric hard sphere or Lennard‐Jones interactions, as well as dipole–dipole, dipole–quadrupole, and quadrupole–quadrupole interactions. Molecular polarizability was also included in some calculations. We first found the ground state configurations of dipolar hard sphere clusters, and then systematically increased the quadrupole moment and molecular polarizability from zero up to typical values for small molecules. The relevance of our results to real molecular clusters is discussed.