硝酸乙酯分子间相互作用的ab initio研究

在abinitio-HF/6-31G水平上求得硝酸乙酯二聚体势能面上的四种优化构型和电子结构。经MP2电子相关校正和基组叠加误差(BSSE)以及零点能(ZPE)校正，求得二聚体的最大结合能为11.46kJ.mol^-^1，还进行HF/6-311G和HF/6-311++G水平的总能量比较计算，发现6-31G基组对计算结合能比较适合，二子体系间的电荷转移很少，对优化构型进行振动分析，并基于统计热力学求得从单体形成二聚体的热力学性质变化。

Ab initio study on the intermolecular interaction of ethyl nitrate

The geometries and electronic structures of ethyl nitrate and its dimers have been calculated by using the ab initio method at the HF/6- 31G level for the first time. The total energies have been calculated using 6-311G and 6-311++G basis sets. All the binding energies have been corrected by the basis set superpositio error(BSSE) and zero point energy (ZPE). The greatest corrected dimer bindign energy at the HF/6-31G level is 11.46 kJ.mol^-^1. Charge transfer between two subsystems is small. Based on the vibrational analysis, the changes of thermodynamic properties from mono to dimer have been calculated using the statistical thermodynamic method.