Atomic Reference Data for Electronic Structure Calculations contains total energies, partial energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density-functional theory, both non-relativistic and relativistic. This data has been calculated to micro-Hartree accuracy to provide a benchmark for electronic structure calculations.
This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.
The following Journal of Physical and Chemical Reference Data articles may also be of interest: Adobe Acrobat Reader is required to view these articles. (1 articles(s) found)
Photoemission Cross Sections for Atomic Transitions in the Extreme Ultraviolet due to Electron Collisions with Atoms and Molecules P. J. M. van der Burg, W. B. Westerveld, J. S. Risley JPCRD18(4) pp. 1757-1805 (1989) Full Text: PDF
November 6, 2008
November 9, 2001)