Relativistic Xα scattered-wave calculations for C2 and I2
Elsevier B. V.
A scattered-wave method based on the one-electron Dirac equation and the muffin-tin potential approximation has been successfully applied to the simple molecules C2 and I2. For C2, the relativistic calculations yield the expected limiting-case results, while the results for I2 compare very well with the experimental ionization potentials and excitation spectra.
C.Y. Yang, “Relativistic Xα scattered-wave calculations for C2 and I2,” Chemical Physics Letters 41, 588-592 (1976).