Ab initio calculation of the 66 low lying electronic states of HeH$^ $: adiabatic and diabatic representations - Physics > Atomic PhysicsReport as inadecuate




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Abstract: We present an ab initio study of the HeH$^+$ molecule. Using the quantumchemistry package MOLPRO and a large adapted basis set, we have calculated theadiabatic potential energy curves of the first 20 $^1 \Sigma^+$, 19$^3\Sigma^+$, 12 $^1\Pi$, 9 $^3\Pi$, 4 $^1\Delta$ and 2 $^3\Delta$ electronicstates of the ion in CASSCF and CI approaches. The results are compared withprevious works. The radial and rotational non-adiabatic coupling matrixelements as well as the dipole moments are also calculated. The asymptoticbehaviour of the potential energy curves and of the various couplings betweenthe states is also studied. Using the radial couplings, the diabaticrepresentation is defined and we present an example of our diabatizationprocedure on the $^1\Sigma^+$ states.



Author: J. Loreau, J. Lievin, P. Palmeri, P. Quinet, N. Vaeck

Source: https://arxiv.org/







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