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Theoretical calculation of lowhyphen;lying states of NaAr and NaXe

机译:Theoretical calculation of lowhyphen;lying states of NaAr and NaXe

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The potential curvesXthinsp;2Sgr;+,Athinsp;2Pgr;,Bthinsp;2Sgr;+, Cthinsp;2Sgr;+, (4)thinsp;2Sgr;+, (2)thinsp;2Pgr;, and (1)thinsp;2Dgr; were calculated for NaAr and NaXe using a selfhyphen;consistent field plus configurationhyphen;interaction procedure. To reduce the computational effort, the core electrons were replaced by anabinitioeffective core potential. The molecular wave functions were constructed from a basis of atomics,p, anddGaussianhyphen;type orbitals. Although higher angular momentum basis functions would be required to precisely determine the weak van der Waals binding at large separations, we feel that these wave functions provide an adequate description of the repulsive region of the potential curves. Our potential curves are considerably less repulsive than the semiempirical ones of Pascale and Vandeplanque and agree well with those deduced from highhyphen;energy scattering data by Malerich and Cross. Dipole and transition moments were also computed; these moments should be a considerable improvements over those from the onehyphen;electron semiempirical calculation of Pascale.

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