The interaction of MnH(X Σ7+) with He: Ab initio potential energy surface and bound states

Abstract

The potential energy surface of the ground state of the He-MnH(X (7)Sigma(+)) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the (3)He-MnH and (4)He-MnH complexes.

A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2

“…We used a close coupling approach to compute the rovibrational energy levels of the HCN-H 2 complex. As described in a previous study, 41,42 we implemented the bound state calculations in our diatom-diatom Close Coupling scattering code according to the approach proposed by Danby 43 and Hutson 44 for the R-matrix and log-derivative propagators, respectively. Recently, we used the same approach to calculate the bound states of several diatom-diatom complexes.…”

Zeeman relaxation of MnH (X7Σ+) in collisions withHe3Turpin1, Stoecklin2, Halvick3 2011Phys. Rev. A5170View full textAdd to dashboardCite

“…The parameters used to perform these calculations can be found in our recent work dedicated to the He-MnH bound states [32]. As we are interested in the very low collision energy range, the Zeeman relaxation cross sections are calculated for the basis set associated with the single value M T =M J of the Z space fixed projection of the total angular momentum and for the positive parity of the system which includes the s wave.…”

“…Very recently [32], we developed an analytical model of the potential energy surface (PES) for the He-MnH collision and used it to obtain the binding energies of the 3 He-MnH and 4 He-MnH van der Waals complexes from Close Coupling calculations. In the present work, we use this PES model to study the collisional Zeeman relaxation of the magnetically trappable lowest field seeking state M J =3 of MnH(X 7  + ) belonging to the septuplet associated with N=0, J=S=3, where N and S and J designate the quantum numbers associated with the rotational the electronic spin and the total angular momenta of MnH excluding nuclear spin while M N , M S and M J are the quantum numbers associated with their projections along the Z space fixed axis.…”

Collisional relaxation of MnH (X7Σ+) in a magnetic field: effect of the nuclear spin of Mn

“…Here we use a simple extension of the method developed by Krems and Dalgarno 27 to treat the collisional spin depolarisation of a diatomic molecule in a 3 S state in collision with a structureless atom submitted to a magnetic field. The only difference with our previous studies 35,39 of this system lies in the fact that we include hyperfine terms in the diatomic Hamiltonian. The rigid rotor Hamiltonian is again written like:…”