硝酸乙酯分子间相互作用的ab initio研究  

Ab initio Study on the Intermolecular Interaction of Ethyl Nitrate

作　　者：谭金芝[1] 肖鹤鸣[1] 贡雪东[1] 李金山[1,2] 

机构地区：[1]南京理工大学化学系 [2]中国工程物理研究院流体物理研究所绵阳621900

出　　处：《化学学报》2002年第2期200-206,共7页Acta Chimica Sinica

基　　金：国家自然科学基金 (No .2 0 1730 2 8)资助项目

摘　　要：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 .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 superposition error (BSSE) and zero point energy (ZPE). The greatest corrected dimer binding 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.

关 键 词：硝酸乙酯 分子间相互作用 从头计算 自然键轨道分析 热力学性质 量子化学 ABINITIO 

分 类 号：O641[理学—物理化学]