Correlation Studies on H3+. I. The Wavefunctions

Abstract

Four configuration interaction calculations on the $D_{\text{3h}}\hspace{0.17em}{\mathrm{H}}_3^{+}$ molecule—ion are reported. Two Gaussian lobe basis sets are used and calculations are made with only doubly substituted configurations and also with both doubly and singly substituted configurations. The best calculation gives an energy of −1.34050 hartree at a fixed internuclear distance of 1.6406 bohr. The wavefunctions are analyzed in terms of natural orbitals and compared with each other and with some wavefunctions from the literature.