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>Potential energy curves of M(npthinsp;2P)sdot;RG(2Pgr;) excited states and M+sdot;RG ground states (M=Li, Na; RG=He, Ne)
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Potential energy curves of M(npthinsp;2P)sdot;RG(2Pgr;) excited states and M+sdot;RG ground states (M=Li, Na; RG=He, Ne)
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机译：Potential energy curves of M(npthinsp;2P)sdot;RG(2Pgr;) excited states and M+sdot;RG ground states (M=Li, Na; RG=He, Ne)
It has been established for some time that the bond energies for any given valenceppgr; excited state of Group 1 (2P) and Group 2 (1,3P) metalhyphen;atom/rarehyphen;gas (Msdot;RG) van der Waals complexes tend to increase with the polarizability of the RG atom. It is also known that the binding energies of the corresponding M+sdot;RG ground state ions are generallygreaterthan those of the neutral M(ppgr;)sdot;RG excited states with the same RG atom. However, there aretwostarkexceptionsto these trends, both involving Group 1 metal atoms and the rare gas He; Li(2pthinsp;2P)sdot;He(2Pgr;) and Na(3pthinsp;2P)sdot;He(2Pgr;), which are the focus of the present study. We have conductedabinitiocalculations of the potential energy curves of M(npthinsp;2P)sdot;RG(2Pgr;) and M+sdot;RG states, where M=Li, Na and RG=He, Ne. We find that the unusual behavior of theppgr; Group 1 metal atom states is due to (i) the lack of M(ppgr;)ndash;RG(ppgr;) repulsive orbital overlap in the He case, and (ii) substantialadditionalattraction due to correlated motion of the RG atomrsquo;s electrons and the diffuse M(nppgr;) electron which is absent in the M+RG cases.
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