SCF-LCAO-MO wave function for the¹∑_g⁺ ground state of C₃ 1

Abstract

The 1∑p+ ground state wave function for the Ca molecule is computed in the SCF-LCAO-MO approximation. Four wave functions derived from different basis sets of Slater type orbitals (STO's) are compared. Subject to the limitations of our available computer program we have investigated the effects of expanding a minimal basis set by adding extra functions which should allow for polarisation effects, and changes in optimum orbital exponents of atomic orbitals in the molecular environment.