Model potential for inversion in ammonia
โ Scribed by R.J. Damburg; R.Kh. Propin
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 194 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
It is shown that asymptotic solutions of the SchrBdinger equation with a one-dimensional pctential U(x) = K(R' -x~)~/SR* can be readily applied for describing intramolecular inversion.
๐ SIMILAR VOLUMES
The torsion-inversion potential surface for hydrazine has been determined from the rovibrational data using a new rotation-torsion-inversion Hamiltonian. All elements of the inverse moment of inertia tensor have been expanded into mixed Fourier series of large amplitude coordinates. That gives two m
A new effective correlation-free Hamiltonian is derived for the inversion-rotation states of ammonia-like molecules that is applicable to all isolated nondegenerate vibrational states including the ground vibrational state. Discrepancies between the existing theories and the applied fitting schemes
configuration interaction calculation of the inversion barrier in ammonia. using an edended Slater-type basis set and including all singly and doubly excited configurations relative to the SCF confif;liration, indicates that as much as half the barrier may be due to correlation effects.