Variational calculations for the ground state of H3 +

Abstract

Extensive variational calculations based on previously elaborated superposition of correlated configurations method have been performed for the ground state of H3 +. The resulting upper bound to the non-relativistic energy E = -1·343422 E h is the best variational result so far reported in the literature. One can expect that the corresponding variational wavefunction is very accurate. The possibility of further improvements of the results is discussed. The kinetic energy, interelectronic repulsion energy, nuclear-electronic attraction energy, virial and squared electronic position expectation values, as well as electric quadrupole moment Qzz = -0·92303 ea 0 2 and the Larmor contribution to the mean diamagnetic susceptibility x L = -3·65633 × 10-5 a 0 3 where computed.