화학공학소재연구정보센터
Journal of Chemical Physics, Vol.108, No.15, 6093-6101, 1998
Momentum studies of electron correlation in the ground state of the H-3(+) molecule ion
The consequences of Coulomb correlation in the momentum space description of H-3(+) is examined in depth. Such an appraisal complements a previous analysis in position space for this simplest of polyatomic systems. As before, the ground state of the equilateral triangular conformation of H-3(+) is described by a wave function which recovers almost 99% of the correlation energy. The momentum representations of this wave function and a Hartree-Fock counterpart are obtained by using a Dirac-Fourier transform. The correlation effects are assessed by evaluating the changes which occur in the one-and two-particle probability densities over preselected momentum planes. The associated radial and angular partial planar Coulomb shifts are also calculated. In each instance, different regions of p-space can be sampled by giving a "test" or "reference" electron one of several specific fixed momentum values. Comparisons are made with an earlier and similar study of the effect of electron correlation for the ground state of H-2. The correlation characteristics for H-3(+) are also compared, briefly, with those obtained in p-space for the ground states of HeH+ and some simple isoelectronic atomic ions.