Calculation of rovibrational eigenstates of H3+ using ScalIT

H 3 + is a key player in molecular astrophysics, appearing in the interstellar medium and in the atmospheres of gas giants. It also plays an important role in star formation, and it has also been detected in supernova remnants. In theoretical chemistry, H3+ has long been a benchmark polyatomic system for high-level electronic-structure computations, as well as for quantum dynamics studies. In this work, exact quantum dynamical calculations are carried out for H3+, using the ScalIT suite of parallel codes, applied to two spectroscopically accurate potential energy surfaces. Specifically, rovibrational energy levels and wavefunctions are computed and labeled. Sixty vibrational states (for J = 0) are first determined, and then, rotational excitations for each of these “vibrational parent” states are computed up to total angular momentum J = 46, which is the highest value for which bound states of this molecule exist (D0 ∼ 35 000 cm−1). For these calculations, a very tight basis set convergence of a few 10−4 cm−1 (or less) has been achieved for almost all the computed energy levels. Where comparisons can be made, our results are found to agree well with earlier calculations and experimental data.