Theoretical Study of the Electronic States of the Rb2 Molecule

A Jahn–Teller analysis of K3 and Rb3 in the electronic states 12E′ and 12E″

“…The total formation energies of the molecules are 6330 and 5321 cm À1 . The differences of these values, 4362 and 3774 cm À1 , respectively, correspond to the binding energies of the dimers, and are in good agreement with the available data for K 2 [56] (4332 cm À1 ) and Rb 2 [18] (3827 cm À1 ). A comparison of the doublet ground-state energies of K 3 and Rb 3 with the lowest quartet states is found in Ref.…”

“…Detailed data are available for ground-state properties [14,15] and excited states [16][17][18]. For K 3 and Rb 3 , however, hardly any theoretical data can be found in the literature.…”

Potential energy surface for spin-polarized rubidium trimer

“…Seemingly excellent agreement in the value of dissociation energy of Park et al 42 appears to be coincidental. Their value is not counterpoise corrected, which is significant for weakly bound complexes with interactions dominated by dispersion.…”

“…This means that the basis set superposition error is 16.1 cm −1 for the basis set significantly larger than that in Ref. 42. We believe that it is crucial to do proper counterpoise correction when calculating interaction energies of weakly bound complexes even if relatively large uncontracted basis set are being used.…”

Global error control of the time-propagation for the Schrödinger equation with a time-dependent Hamiltonian

“…The data for the potential curves was computed by Park et al [25] for discrete points and we use spline interpolation to evaluate the energies on our computational mesh. We set the pulse width to 248, the frequency ω to 0.0456, and E 0 = 10 −4 in atomic units.…”