An ab initio SCF MOLCAO calculation ofthe potential energy surface (PES) of'% COs with aHuzinaga-Dunning ( lOs6p2d) / 4s3p2d basis set is presented. A PES up to zz 10000 cm-' has been fitted by the fourth-order polynomial with analogous fitting of the components of the dipole moment by third-order p
✦ LIBER ✦
Ab initio calculation of the potential energy surface for the large-amplitude bending and symmetric stretching vibration in the electronic ground state of XeF2
✍ Scribed by C. M. Marian; M. Perić
- Publisher
- Springer
- Year
- 1996
- Tongue
- English
- Weight
- 826 KB
- Volume
- 36
- Category
- Article
- ISSN
- 1434-6060
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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 Ž . dimensional discrete variable representation DVR algorithms. Calculations are presented for H O to demonstrate the accuracy of these algor