首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Induction correction model for rotation of two or three dihedral angles
Authors:Holt Asbjørn  Karlstrøm Gunnar
Institution:Department of Theoretical Chemistry, Chemical Center, Lund University, P.O. Box 124, S-221 00 Lund, Sweden. asbjorn.holt@teokem.lu.se
Abstract:In a previous work we have introduced an intramolecular induction correction model. In this work we have used the model to calculate the total dipol moment of six molecules as a function of two or three dihedral angles that are simultaneously varied in the molecules. It is found that the induction model behaves very well for the systems studied when compared with a regular force field model where fixed charges and dipoles are rotated along with the atoms of the molecules. This suggests that the proposed induction correction model can be used to model systems containing several dihedral angles around which rotations are performed.
Keywords:polarization  force field  induced dipole model  intramolecular induction  induction  NEMO
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号