Precision calculations for four- and five-particle molecular systems

Solution methods for the few-particle molecular Schrödinger equation are elaborated relying on both the full electron-nucleus Hamiltonian [1] as well as on a perturbative treatment resulting in effective non-adiabatic Hamiltonians for the atomic nuclei [2]. Numerical results are presented for the hydrogen molecule (H₂) and for the helium molecular ion (He₂⁺).

[1] E. Mátyus, Mol. Phys. (2018) arXiv:1801.05885; E. Mátyus, J. Phys. Chem. A 117, 7195 (2013); E. Mátyus and M. Reiher, J. Chem. Phys. 137, 024104 (2012).
[2] E. Mátyus, J. Chem. Phys. (2018) arXiv:1810.05584.