Ab initio potential energy curves and transition dipole moments for the low-lying electronic states of NeH+

Computational Characterization of Astrophysical Species: The Case of Noble Gas Hydride Cations

“…The dipole moment values for HeH + and NeH + show an almost linear dependence as R increases, while for ArH + show a slightly different behavior at intermediate R distances. The dipole moment values calculated at the corresponding equilibrium distances of HeH + , NeH + , and ArH + are 2.4804, 3.1259, and 2.3013 D, respectively, and these values agree well with the most recent theoretical and experimental values available (Hirst et al, 1992;Juřek et al, 1995;Stolyarov and Child, 2005;Gerivani et al, 2015).…”

“…In Table 3, the equilibrium distances and corresponding well depths are collected for all NgH + under study, and compared with those reported previously. In particular, when the results obtained in the present work are compared with the available in the literature, the trends observed are depended on the 2016), (c) Gerivani et al (2015), (d) Stolyarov and Child (2005), (e) Alekseyev et al (2007), and (f) Abdoulanziz et al (2018).…”

“…One can see that both CCSD(T)/CBS [56] and MRCI+Q values predict stronger Ar-H + interaction by 119 cm −1 and shorter bondlength by 0.0009 Å than the most recent results published so far (Abdoulanziz et al, 2018). (blue lines) and ArH + (green lines) as a function of R. Electric dipole moments µ are with respect to Ng atom as origin, while µ ′ with respect to the HeH + center of mass are also given for comparison reasons from (a) Hirst et al (1992), (b) Gerivani et al (2015), and (c) Juřek et al (1995). Theory (Rosmus, 1979) 0.9959 18357 7.0…”

“…In Figure 2, we plot the total (see upper left panel) and potential (see upper right panel) energies obtained from the present CCSD(T)/CBS[56] calculations as a function of the He-H + distance, in comparison with CCSD(T) and MRCI+Q data, as well as their differences (see lower panel) with the most accurate values available (Pachucki, 2012) along R, while Figure 3 presents total and potential CCSD(T)/CBS[56] energies from the present work in comparison with values of previous studies (Hirst et al, 1992;Stolyarov and Child, 2005;Alekseyev et al, 2007;Gerivani et al, 2015;Coxon and Hajigeorgiou, 2016) as a function of the Ne-H + (see upper panels) and Ar-H + (see lower panels) distances.…”

“…The present D e value obtained from the CCSD(T)/CBS[56] and MRCI+Q calculations is within 0.15 and 0.78 cm −1 , respectively, of this reference value, while most of previous studies show in the best case a difference of 3 cm −1 . Despite that NeH + have not been observed in the ISM yet, there are various ab initio studies trying to characterize it and providing spectroscopic constants with the most relevant and current results on equilibrium distances and welldepths given in the early work by Rosmus (1979), later on by Pendergast et al (1994), and from more recent CCSD(T) and MRCI calculations (Civiš et al, 2004;Gerivani et al, 2015). By comparing the present CCSD(T)/CBS[56] values, with the most recent MRCI data (Gerivani et al, 2015) differences of 0.0014 Å and 46 cm −1 are found in the R e and D e , respectively, indicating a stronger binding in the present calculations.…”