Computation and analysis of bound vibrational spectra of the Neon tetramer using row orthonormal hyperspherical coordinates.

Bruno Lepetit (1)

1 Théorie (LCAR)

The paper presents the first implementation of the row-orthonormal hyperspherical coordinate formalism for the computation of the vibrational spectrum of a tetratomic system. The wavefunc-tion of Ne 4 is expanded on a large basis set of hyperspherical harmonics generated numerically. This method not only provides spectra with reasonable accuracy, but also gives physical insight into the vibrational dynamics of the system. The characteristics of the spectra are related to the symmetry and localization of the wavefunction in configuration space.

Domaines: Physique [physics]; Physique Quantique [quant-ph]

Bruno Lepetit. Computation and analysis of bound vibrational spectra of the Neon tetramer using row orthonormal hyperspherical coordinates.. Journal of Chemical Physics, 2020, 153 (10), pp.104302. ⟨10.1063/5.0022655⟩. ⟨hal-02916953⟩