Calculation of rovibrational energy levels of Neon, Krypton, and Xenon dimers in momentum space

The Lippmann-Schwinger equation is formulated in momentum space and solved using the direct diagonalization method [1] to calculate the rovibrational energy levels of Neon, Krypton, and Xenon rare gas dimers. The inputs for our calculations are the matrix elements of diatomic interactions in momentum space, which are obtained from neon-neon, krypton-krypton, and xenon-xenon potential curves developed by Hellmann et al. [2, 3, 4]. Our numerical analysis confirms not only the rovibrational energy levels of neon, krypton, and xenon dimers predicted by other groups in configuration space but also provides an exact means for determining the full energy spectrum of shallow bound states with small energy eigenvalues for the first time.

[1] T. Sahraeian and M. R. Hadizadeh, International Journal of Quantum Chemistry 119.3, e25807 (2019).
[2] R. Hellmann et al., Molecular Physics 106.1, 133 (2008).
[3] B. J{\"a}ger et al., The Journal of Chemical Physics 144.11, 114304 (2016).
[4] R. Hellmann et al., The Journal of Chemical Physics 147.3, 034304 (2017).