Normal Coordinates

Martin mtche... at
Mon Sep 26 09:55:39 UTC 2011


I have a question concerning normal coordinates. I did a geometry
optimization and a vibrational analysis and now I have the Cartesian
displacement vectors of the normal modes in the output. To displace my
molecule along one of the normal coordinates, I added the
corresponding Cartesian displacement vector - which has the dimension
of length - to the optimized coordinates. Now I need to know, how
large the displacement is in the normal coordinate - which has the
dimension of length*sqrt(mass). I suppose that I have to multiply the
Cartesian displacement by the square root of the reduced mass of the
normal mode. Is that right?

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