Alternative hyperspherical adiabatic decoupling scheme for tetratomic molecules: quantum two-dimensional study of the ammonia umbrella motion

• Published in: The European physical journal. D, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2013, Vol.67 (12), Article 253
• Main Authors: Guimarães, Marcilio N., Ragni, Mirco, Bitencourt, Ana Carla P., Prudente, Frederico V.
• Format: Article
• Language: English
• Subjects: Applications of Nonlinear Dynamics and Chaos Theory; Atomic; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; General molecular conformation and symmetry; stereochemistry; Molecular; Molecular properties and interactions with photons; Optical and Plasma Physics; Physical Chemistry; Physics; Physics and Astronomy; Properties of molecules and molecular ions; Quantum Information Technology; Quantum Physics; Regular Article; Spectroscopy/Spectrometry; Spintronics
• ISSN: 1434-6060; 1434-6079
• DOI: 10.1140/epjd/e2013-40371-3

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.