2009/11/30 by Jérôme Loreau, J. Loreau, Jacques Liévin +5
Chemistry · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Adiabatic process #Advanced Chemical Physics Studies #Atomic physics #Diabatic #Lying #Molecular Spectroscopy and Structure #Molecule #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #physics.atom-ph #physics.chem-ph
paper · pdf · doi:10.1088/0953-4075/43/6/065101
published as J. Phys. B: At. Mol. Opt. Phys. 43 (2010) 065101 · v2. Minor text changes. 28 pages, 18 figures. accepted in J. Phys. B
arxiv created 2010/01/13 · openalex publication_date 2010/03/02 · arxiv updated 2015/05/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Abstract\nWe present an ab initio study of the HeH + molecule. Using the quantum chemistry package MOLPRO and a large adapted basis set, we have calculated the adiabatic potential energy curves of the first 20 1 ? +, 19 3 ? +, 12 1 ?, 9 3 ?, 4 1 ? and 2 3 ? electronic states of the ion in CASSCF and CI approaches. The results are compared with previous works. The radial and rotational non-adiabatic coupling matrix elements as well as the dipole moments are also calculated. The asymptotic behaviour of the potential energy curves and of the various couplings between the states is also studied. Using the radial couplings, the diabatic representation is defined and we present an example of our diabatization procedure on the 1 ? + states.