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                SEMINAR OF THE DYNAMICAL SYSTEMS GROUP
        Institute for Computational Sciences and Informatics
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Computational Approaches to Thermochemistry and Molecular Spectroscopy
                             Karl Irikura
               Chemical Kinetics and Thermodynamics Division
               National Institute of Standards and Technology

Recent progress in theoretical methods and advances in computer power 
have changed the way that much of chemistry is done.  Molecular structure 
and vibrational spectroscopy were among the earliest applications of 
computational chemistry, and thermochemistry has become feasible in the 
last few years.  After a brief overview of methods, I will describe some 
specific examples of ab initio chemistry.  Spectroscopic applications will 
include torsional potentials, harmonic and anharmonic vibrations, and 
both traditional and two-photon electronic transitions.  Thermochemical 
examples will include bond energies, ionization energies, and electron 
affinities.
		      Monday , April 24, 1995
			        5:30 pm
		      Room 206, Science & Tech. I
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