Induction correction model for rotation of two or three dihedral angles.

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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. (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.

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Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry

Keywords

  • intramolecular, induced dipole model, polarization, force field, induction, NEMO
Original languageEnglish
Pages (from-to)1905-1911
JournalJournal of Computational Chemistry
Volume29
Issue number12
Publication statusPublished - 2008
Publication categoryResearch
Peer-reviewedYes