物理化学学报 >> 1999, Vol. 15 >> Issue (08): 688-692.doi: 10.3866/PKU.WHXB19990805

研究论文 上一篇    下一篇

丁二酰亚胺的结构、振动频率和热力学性质计算

贡雪东;肖鹤鸣   

  1. 南京理工大学化学系,南京 210094
  • 收稿日期:1998-09-15 修回日期:1998-11-18 发布日期:1999-08-15
  • 通讯作者: 肖鹤鸣

Calculations of the Structure,Vibrational Spectrum and Thermodynamic Properties of Succinimide

Gong Xue-Dong, Xiao He-Ming   

  1. Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094
  • Received:1998-09-15 Revised:1998-11-18 Published:1999-08-15
  • Contact: Xiao He-Ming

摘要:

用密度泛函理论(DFT)和从头计算(ab initio)方法,在B3LYP/6-31G*、B3LYP/6-311G**和MP2/6-311G**水平上,全优化计算了丁二酰亚胺的分子几何构型和电子结构.进行了简正振动频率分析并用校正后的频率计算了200-600K温度范围的标准热力学函数,对计算结果进行了比较和讨论.

关键词: 丁二酰亚胺, 密度泛函理论, 从头计算方法, 分子几何构型, 红外振动频率, 热力学函数

Abstract:

Density functional theory(DFT) and ab initio molecular orbital method have been employed to optimize the molecular geometry of succinimide at the B3LYP/6-31G*, B3LYP/ 6-311G** and MP2/6-311G** levels, respectively. Harmonic vibrational analyses have been performed at the B3LYP/6-31G* and B3LYP/6-311G** levels. The standard thermodynamic properties at various temperatures have been evaluated using the scaled B3LYP/6-31G* and B3LYP/6-311G** frequencies. The calculated results are compared with each others and with available experimental data, and are discussed in detail.

Key words: Succinimide, Density functionl theory, Ab initio method, Moleculr geometh, Infrared spectrum, Thermodynmic property