Theoretical Study of the 1Σ+, 3Σ+, 3Π, 1Π States of NaLi and the 2Σ+ State of NaLi+

摘要: Ab initio calculations have been performed for the NaLi molecule at a series of internuclear distances. The Hartree–Fock and extended optimized valence configuration (OVC) approximations Das Wahl are compared 1Σ+ ground‐state potential curve. In each approximation, is found to be bound relative separated atoms. OVC wavefunctions tabulated as function distance contour diagrams total density wavefunction difference densities between molecular atomic given. with further approximation in which Φ0 frozen distance. comparison suggests that better would one only core orbitals level all correlating self‐consistency. In...