摘要
用ＧＡＭＥＳＳ中ＭＯＰＡＣ的ＰＭ３程序在全局优化中确定了田菁胶大分子的几何构型和稳定构象，计算了该大分子绕两个旋转轴θ、φ旋转的势能面，结果表明大分子基团之间不能绕θ、φ轴进行自由旋转．
Quantium chemistry calculations have been carried the PM 3 procedure of MOPAC in GAMESS is used to determine the geometric configuration and stable conformation of sesbania gum molecule in the global optimization.The potential surface of SG rotating about the θ and φ axes has been calculated by the PM 3 method.The calculated results show that the gigantic groups of SG can not rotate about the θ and φ axes freely.
出处
《天津大学学报》
EI
CAS
CSCD
1998年第6期778-782,共5页
Journal of Tianjin University(Science and Technology)
