Eigenvalues and expectation values for the 1s22s 2S, 1s22p 2P, and 1s23d 2D states of lithium

摘要

High-precision variational eigenvalues for the 1s22s 2S, 1s22p 2P, and 1s23d 2D states of lithium are calculated using multiple basis sets in Hylleraas coordinates. Convergence to a few parts in 1010-1011 is achieved. The nonrelativistic energies for infinite nuclear mass are -7.478 060 323 10(31) a.u. for the 1s22s 2S state, -7.410 156 521 8(13) a.u. for the 1s22p 2P state, and -7.335 523 541 10(43) a.u. for the 1s23d 2D state. The corresponding specific isotope shifts due to mass polarization are also calculated with similar accuracy. The 1s22s 2S-1s22p 2P and 1s22p 2P-1s23d 2D transition energies for Li7 and Li6, as well as the isotope shifts, are calculated and compared with experiment. The results yield an improved ionization potential for lithium of 43 487.167(4) cm-1. Expectation values of powers of ri and rij and the delta functions δ(ri) and δ(rij) are evaluated. © 1995 The American Physical Society.