I am attempting to construct model potential energy surfaces for collisions of ground state oxygen atoms with vibrationally excited CO2. One issue is interaction of the O-atom quadrupole moment with the CO2 permanent quadrupole moment and the instantaneous dipole moment. It would be convenient for me to represent the CO2 multipole moments in terms of fractional charges on the three atoms (adding up to zero).
So the question is, where can I find CO2 dipole and quadrupole moments, as functions of the normal-mode coordinates, either from ab initio calculations or from modeling of spectroscopy or experiments?
David L. Huestis, Ph.D.
Associate Director, Molecular Physics Laboratory
SRI International, Menlo Park, CA 94025 USA
mailto:[log in to unmask]
Phone: 650-859-3464, FAX: 650-859-6196
http://www-mpl.sri.com/bios/Huestis-DL.html
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