XIII. On the Model of a Triatomic Hydrogen Molecule

U. Galster, Patrick Kaminski, Hanspeter Helm +1 more

E. Corinaldesi

Xi-Wen Hou, Jun Huang, Ming-Fang Wan

In this Brief Report an improved u(2) algebraic model is proposed to study both stretching and bending vibrational spectra of a bent triatomic molecule. The model with fewer parameters is used to reproduce the observed spectra of hydrogen sulfide (H${}_{2}$S) with better precision than the u(4) algebraic model. Furthermore, the tripartite entanglement dynamics is investigated for vibrationally localized states in H${}_{2}$S. It is shown that the entanglement of a highly excited state in the bending mode displays better quasiperiodicity than that in the stretch. Those are useful for molecular vibrations and multipartite quantum entanglement.

V. Fock

Myung Won Lee, Sergey V. Levchenko, Andrew M. Rappe

We calculated the variational and diffusion quantum Monte Carlo forces using the Hellmann–Feynman theorem and Pulay's correction for the first-row diatomic and triatomic molecules (CO, NO, CO2 and NO2). It is demonstrated that Pulay's correction is important for accurate calculation of forces on non-hydrogen atoms.

Viktor Trkal