Vibrational calculations are presented for three H$ potential energy surfaces using a discrete variable representation in all three internal coordinates. These calculations converge ali the J= 0 bound states of Hz to within ID cm-' giving at least 88 1 states for each potential. The wavefunctions of
The bending vibration of n=3 states of H3
โ Scribed by Wolfgang Ketterle
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 325 KB
- Volume
- 160
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Bending frequencies were determined for n=3 states of H,: v,(3s*A', ) =2587.9 cm-', v2(3d)=2517.8 cm-'. A simple model describing the 3d states of H1 with excitation of the bending mode has been developed.
๐ SIMILAR VOLUMES
We have generated an ab initio near-equilibrium three-dimensional potential energy function for the X3X, state of N: using highly correlated multireference configuration interaction wavefunctions. The nuclear motion problem has been solved variationally and the vibrational energy levels up to 3000 c
Calculations are reported for the symmetric bending and stretching vibrational states of H30f and D30' including coupling between these two modes. The calculations were carried out by using a potential surface calculated by the SCT Cl method and expressed in terms of symmetric internal coordinates\_
Vibrational band intensities are obtained from discrete variable representation calculations of eigenstates for Hf. Transitions linking highly excited states to the ground state show large variations in intensities, with gateway states corresponding to highly excited bending motion ("horseshoes") wh