摘要
用密度泛函理论 B3L YP/ 6 - 31G*方法 ,通过能量梯度全优化计算 ,求得马来酰亚胺的分子几何构型和电子结构。按全优化几何构型进行简正振动频率分析 ,并用校正后的频率计算了 2 0 0～ 6 0 0 K温度范围的标准热力学函数 :熵 (S )、焓(H )和热容 (C p )。对上述计算结果进行了讨论 。
Density functional theory(DFT) has been employed to optimize the molecular geometry of maleimide at the B3L YP/ 6 - 31G* level using the energy gradientmethod.The fully optimized molecular geometry and electronic structure parameters,such as atomic charges,frontier orbital energies and first ionization potential of maleimide in gas phase are obtained.Harmonic vibrational analysis has been performed on the basis of geometry optimization.The standard thermodynamic functions,i. e.,entropy (S ) , enthalpy(H ) and heat capacity(C p ) have been evaluated at 2 0 0～ 6 0 0 K using the scaled B3L YP/ 6 - 31G* frequencies.The calcuated results have been discussed in detail and compared with those of succinimide having a similar structure.
出处
《南京理工大学学报》
EI
CAS
CSCD
1998年第6期521-525,共5页
Journal of Nanjing University of Science and Technology
关键词
马来酰亚胺
密度泛函理论
振动光谱
热力学性质
molecular structure,infrared spectrum,thermodynamic function
maleimide,density functional theory
