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An ab lnitio Calculation of the Low Rotation-Vibration Energies of the CO Dimer

✍ Scribed by P.R. Bunker; P. Jensen; S.C. Althorpe; D.C. Clary

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 532 KB
Volume: 157
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1993.1017

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✦ Synopsis

On the basis of a previously published ab initio potential surface for the (\mathrm{CO}) dimer [A. van der Pol. A. van der Avoird and P. E. S. Wormer. J. Chem. Phys. 92, 7498-7504 (1990): the potential assumes fixed ([O) bondlengths] we have calculated the (J<3) rotation-vibration energies below (25 \mathrm{~cm}^{-1}). This should be suitable for interpreting the absorption spectrum of CO dimer cooled to about (10 \mathrm{~K}). We have made uncoupled one- and three-dimensional calculations of the energies, as well as two different four-dimensional calculations. The first four-dimensional calculation uses an adiabatic separation of the intermolecular coordinate (R), and the second uses the full closecoupling method. It is shown that because of the strong couplings on this surface there are differences between the results obtained from these calculations. However, even using the close-coupling results we cannot assign the five published experimental frequencies of (\mathrm{CO}) dimer at (10 \mathrm{~K}[\mathrm{P}). A. Vanden Bout. J. M. Steed, L. S. Bernstein, and W. Klemperer. Astrophys. J. 234, 503-505 (1979)].

Ci 1993 Academic Press, Ins.

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