The potential energy surface for the electronic ground state of CO 2 is refined by means of a two-step variational procedure using the exact rovibrational Hamiltonian in the bond length-bond angle coordinates. In the refinement, the observed rovibrational energy levels for J = 0-4 below 16,000 cm -1
The Potential Energy Function for the X1Σ+ Ground State of CO
✍ Scribed by C.G. Diaz; R.H. Tipping
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 355 KB
- Volume
- 163
- Category
- Article
- ISSN
- 0022-2852
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✦ Synopsis
By means of a purely quantum mechanical method, we construct an accurate potential energy function for the (X^{\prime} \Sigma^{+})ground electronic state of (\mathrm{CO}) from a large set of experimental frequency data for vibration-rotational bands of several isotopic species. We use an analytical expression for the potential in the form of a Dunham series for the Born-Oppenheimer part plus massdependent corrections. A total of 19 parameters are necessary in order to represent the potential energy function capable of reproducing with good accuracy the set of more than 10000 highquality transition frequencies. (c) 1994 Academic Press. Inc.
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