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
New rovibrational data for MgOH and MgOD and the internuclear potential function of the ground electronic state
β Scribed by P.R. Bunker; M. Kolbuszewski; Per Jensen; martin Brumm; M.A. Anderson; W.L. Barclay Jr.; L.M. Ziurys; Y. Ni; David O. Harris
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 374 KB
- Volume
- 239
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Using millimeter wave absorption spectroscopy we have recorded pure rotation spectra of MgOH in its ground vibrational state and in six excited vibrational states. We have also determined a large number of bending vibrational energies, and the Mg-O stretching frequency, using dispersed fluorescence studies of both MgOH and MgOD. By a weighted least-squares optimized fitting to this data, using the vibrational approach MORBID (Morse oscillator rigid bender for internal dynamics), we have derived the full ground state potential surface in an analytical form. The equilibrium structure is determined to be linear but with a flat predominantly quartic bending potential.
π SIMILAR VOLUMES
Previous spectroscopically determined potentials for both H 2 16 O and NO 2 are discussed. It is shown that a recent H 2 16 O potential energy surface due to D. Xie and G. Yan (1996. Chem. Phys. Lett. 248, 409), which was determined by fits to vibrational term values alone and was claimed to be more
Using recently published potential energy surfaces, rovibrational energy levels are computed for the ground electronic states of H O and NO , using three-2 2 Ε½ . dimensional discrete variable representation DVR algorithms. Calculations are presented for H O to demonstrate the accuracy of these algor