四聚体
三聚体
化学
二聚体
苯
结合能
从头算
计算化学
分子间力
从头算量子化学方法
化学物理
分子物理学
热力学
物理化学
原子物理学
分子
物理
有机化学
酶
作者
Ola Engkvist,Pavel Hobza,H. L. Selzle,E. W. Schlag
摘要
The energetics and structure of the benzene trimer and tetramer are investigated with the nonempirical model (NEMO) potential calibrated to high precision by comparison with CCSD(T) benzene dimer energies. From the obtained potential energy surface, possible configurations could be determined and the experimental observed structures could be identified. This potential also reproduces the binding energies and allows for the determination of all intermolecular modes. It could be shown that this potential is therefore well suited and important to predict the structure and thermodynamic data for larger clusters, which cannot be accurately computed by ab initio quantum chemical methods.
科研通智能强力驱动
Strongly Powered by AbleSci AI