Flexible molecules: Difference between revisions

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== Internal Rotation ==
== Internal Rotation ==
For molecules with internal rotation degrees of freedom (e.g. ''n''-alkanes), a ''torsional'' potential is
usually modelled as:

Revision as of 11:12, 22 February 2007

Modelling of internal degrees of freedom, usual techniques:

Bond distances

  • Atoms linked by a chemical bond (stretching):


Bond Angles

Bond sequence: 1-2-3:

Bond Angle:

Two typical forms are used to model the bending potential:

Internal Rotation

For molecules with internal rotation degrees of freedom (e.g. n-alkanes), a torsional potential is usually modelled as: