Accurate Ground-State Calculations of H2+ Using Basis Sets of Atom-CenteredSlater-Type Orbitals

摘要

The variational method is used to find the ground-state energy of the molecularhydrogen ion, H2(+), by employing a linear combination of atomic orbitals (LCAO) of the Slater type, all with the same exponential parameter zeta. For the equilibrium position, R = 2 a.u., eight-digit accuracy was achieved using 21 orbitals on each nucleus, with the highest principal quantum number, N = 6. Beyond R = 50, thirteen-digit accuracy is obtained. The wave function is given for various LCAO at the equilibrium position. Strategies developed here will be useful in our studies of polyatomic nonlinear molecules....Molecular hydrogen ion, STO Basis sets, Alpha-function method.