https://doi.org/10.1140/epjd/e2013-40371-3
Regular Article
Alternative hyperspherical adiabatic decoupling scheme for tetratomic molecules: quantum two-dimensional study of the ammonia umbrella motion
1
Centro de Formação de Professores, Universidade Federal do
Recôncavo da Bahia, CEP:
45.300-000, Amargosa, BA,
Brazil
2
Departamento de Física, Universidade Estadual de Feira de
Santana, CEP:
44.036-900, Feira de
Santana, BA,
Brazil
3
Instituto de Física, Universidade Federal da Bahia,
CEP: 40.170-115, Salvador, BA, Brazil
a e-mail: prudente@ufba.br
Received:
22
June
2013
Received in final form:
25
September
2013
Published online:
10
December
2013
The prototypical example of the inversion of ammonia is studied as an approach to hyperspheric decoupling schemes for tetratomic molecule. We perform two-dimensional calculations including totally symmetric stretching and inversion modes, associated to the hyperradius and an hyperangle. Two adiabatic procedures are employed: the hyperradial one where the hyperangular part is solved to give hyperradial adiabatic curves, and the hyperangular one where the hyperradial part is solved to give hyperangular adiabatic curves. Two methodologies are employed: the hyperquantization algorithm and the finite element method. For completeness a diabatic procedure is also formulated.
Key words: Molecular Physics and Chemical Physics
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013
