Asymptotic neutrality of diatomic molecules (Q749773)

The problem of the stable bound states of diatomic molecules is considered. First, necessary conditions are given for the existence of the ground state with the energy below continuum for the diatomic molecule with N electrons and the nuclear charges \(Z_ 1\) and \(Z_ 2\). They read \[ (2/3)(1+a)^{-1}Z_ 1\cdot Z_ 2/(Z_ 1+Z_ 2)\leq N,\quad a=O(m_ e/m_ p) \] and, if the nuclei masses tend to infinity, \[ (2/3)Z_ 1\cdot Z_ 2/(Z_ 1+Z_ 2)\leq N<2(Z_ 1+Z_ 2)+2. \] Then the Born-Oppenheimer approximation is considered, i.e. the distance R between the nuclei is treated as a parameter. The energy of the ground state becomes then a function of R. The stability means here that (a) the infimum of this energy (as a function of R) is smaller than the sum of energies of two noninteracting atoms and (b) this infimum corresponds to the stable ground state (i.e. strictly below continuum) for some finite \(R_ 0\). With these definitions it is proven that within Born- Oppenheimer approximation the molecule is asymptotically neutral, i.e. \[ \lim_{Z\to \infty}N/Z=1,\quad Z\equiv Z_ 1+Z_ 2,\quad Z_ 1/Z\cdot Z_ 2/Z=O(1). \] The method of proof relies on comparison with the approximate Thomas-Fermi theory.