The molecular geometries and electronic structures of two isomers of benzotrifuroxan (BTF) have been studied using ab initio molecular orbital method at the HF/6 31G * level. The calculated results show that the...The molecular geometries and electronic structures of two isomers of benzotrifuroxan (BTF) have been studied using ab initio molecular orbital method at the HF/6 31G * level. The calculated results show that the hexanitroso isomer has much higher energy than the tetracyclic form and is unstable. Infrared frequencies have been calculated for the stable tetracyclic structure and scaled by 0.89. The scaled frequencies agree well with the available experimental results, and have been used to derive the standard thermodynamic functions, heat capacity( Cp °), entropy( S °) and enthalpy( H° H 298 °).展开更多
生物大分子除脂肪外都是聚合物,它们和晶体类似,具有周期性结构。由于直接计算生物大分子,目前还受计算机容量限制,因而我们采用含 H 杂质的 Li 链模型进行模拟计算。在计算中用到 Hartree-Fock-Roothaan 方程,mulliken 集居数和基函数...生物大分子除脂肪外都是聚合物,它们和晶体类似,具有周期性结构。由于直接计算生物大分子,目前还受计算机容量限制,因而我们采用含 H 杂质的 Li 链模型进行模拟计算。在计算中用到 Hartree-Fock-Roothaan 方程,mulliken 集居数和基函数系。从计算结果看出蛋白质的半导性可能与杂质能级有关。展开更多
文摘The molecular geometries and electronic structures of two isomers of benzotrifuroxan (BTF) have been studied using ab initio molecular orbital method at the HF/6 31G * level. The calculated results show that the hexanitroso isomer has much higher energy than the tetracyclic form and is unstable. Infrared frequencies have been calculated for the stable tetracyclic structure and scaled by 0.89. The scaled frequencies agree well with the available experimental results, and have been used to derive the standard thermodynamic functions, heat capacity( Cp °), entropy( S °) and enthalpy( H° H 298 °).
文摘生物大分子除脂肪外都是聚合物,它们和晶体类似,具有周期性结构。由于直接计算生物大分子,目前还受计算机容量限制,因而我们采用含 H 杂质的 Li 链模型进行模拟计算。在计算中用到 Hartree-Fock-Roothaan 方程,mulliken 集居数和基函数系。从计算结果看出蛋白质的半导性可能与杂质能级有关。
