We report a new approach to calculate intermolecular potentials for polyatomic molecules in the gas phase. The proposed hybrid model employs a combination of molecular dynamics and Monte Carlo methods. The calculations are performed for the hafnium tetrakis-dipivaloylmethanate molecule with known positional parameters of all its 129 atoms. The Buckingham potential is used to calculate atom-atom coupling. The proposed modified Lennard-Jones potential can be used to describe interactions between hafnium tetrakis-dipivaloylmethanate molecules (Hf(thd)4) in the gas phase. The developed method for the calculation of the intermolecular potential in the gas phase can be applied to virtually any molecules with known positional parameters of atoms in their composition.

中文翻译：

---

计算气相中多原子分子的分子间势的混合方法

我们报告了一种计算气相中多原子分子的分子间电位的新方法。拟议的混合模型采用分子动力学和蒙特卡罗方法的组合。计算是针对四-二新戊酰基甲烷酸铪分子进行的，其所有 129 个原子的位置参数都是已知的。白金汉势用于计算原子-原子耦合。提出的修正 Lennard-Jones 势可用于描述气相中四-二新戊酰基甲烷酸铪分子 (Hf(thd)4) ​​之间的相互作用。用于计算气相中分子间势能的开发方法几乎可以应用于在其组成中具有已知原子位置参数的任何分子。