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SUMMARY:Computing ro-vibrational spectra with an Eckart frame
DTSTART:20121129T110000
DTEND:20121129T121500
DTSTAMP:20260407T035428Z
UID:53d88a4ddeb7b1a04341361a51feb4de7f1749d671119cb01fe6d260
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Tucker Carrington\, Queen's University\, Kingston\, Onta
 rio\, Canada\nUsing normal coordinates and an Eckart molecule-fixed frame 
 it is possible\, for some molecules\, to compute ro-vibrational  spectra 
 with either perturbation theory or variational methods.  A compact normal
  coordinate Eckart kinetic energy operator  (KEO) has been known for deca
 des. The Eckart frame minimises Coriolis coupling and thereby reduces the 
 number of basis  functions required to achieve converged energy levels. 
   It\, however\, is almost always used with normal coordinates which are
   poorly suited to the description of large amplitude vibrations.   For
  molecules with large amplitude motion\, it is common  to use\, as vibrat
 ional coordinates\, polar coordinates associated with a set of vectors spe
 cifying the position of the atoms of  the molecule.  The vectors may be 
 bond vectors\, Jacobi vectors\, Radau vectors etc.  It would clearly be a
 dvantageous to use  polar  coordinates and an Eckart frame.   Instead\
 , polar coordinates are generally used with a frame attached  to a small 
 number of the vectors.   Unfortunately\, the Eckart polyspherical KEO is
  complicated.  It has been derived only for  three-atom molecules.   U
 sing finite difference methods it is possible\, without deriving a KEO\, t
 o work with  polar vibrational coordinates and an Eckart frame.  We demo
 nstrate that this  enables us to efficiently calculate high-lying  ro-vi
 brational levels of methane.
LOCATION:BCH 3118 https://plan.epfl.ch/?room==BCH%203118
STATUS:CONFIRMED
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