The interaction of MnH(X 7Sigma+) with He: ab initio potential energy surface and bound states.
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.
Institut des Sciences Moléculaires, Université de Bordeaux, UMR CNRS 5255, 33405 Talence Cedex, France.
Florence
F
Turpin
Philippe
P
Halvick
Thierry
T
Stoecklin