Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations - Archive ouverte HAL Access content directly
Journal Articles Journal of Physics B: Atomic, Molecular and Optical Physics Year : 2010

Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations

Abstract

We 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 Σ +, 19 3 Σ +, 12 1 Π, 9 3 Π, 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 Σ + states.
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Dates and versions

hal-00569877 , version 1 (25-02-2011)

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Jérôme Loreau, Jacques Liévin, Patrick Palmeri, Pascal Quinet, Nathalie Vaeck. Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations. Journal of Physics B: Atomic, Molecular and Optical Physics, 2010, 43 (6), pp.65101. ⟨10.1088/0953-4075/43/6/065101⟩. ⟨hal-00569877⟩

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