NASA NTRS2005
I propose to continue providing observers with basic data for interpreting spectra from stars, novas, supernovas, clusters, and galaxies. These data will include allowed and forbidden line lists, both laboratory and computed, for the first five to ten ions of all atoms and for all relevant diatomic molecules. I will eventually expand to all ions of the first thirty elements to treat far UV and X-ray spectra, and for envelope opacities. I also include triatomic molecules provided by other researchers. I have also made CDs with Partridge and Schwenke's water data for work on UV stars. The line data also serve as input to my model atmosphere and synthesis programs that generate energy distributions, photometry, limb darkening, and spectra that can be used for planning observations and for fitting observed spectra. The spectrum synthesis programs produce detailed plots with the lines identified. Grids of stellar spectra can be used for radial velocity-, rotation-, or abundance templates and for population synthesis. I am fitting spectra of bright stars to test the data and to produce atlases to guide observers. For each star the whole spectrum is computed from the UV to the far IR. The line data, opacities, models, spectra, and programs are freely distributed on CDs and on my Web site and represent a unique resource for many NASA programs. I am now in full production of new line lists for atoms. I am computing all ions of all elements from H to Zn and the first 5 ions of all the heavier elements, about 800 ions. For each ion I treat as many as 61 even and 61 odd configurations, computing all energy levels and eigenvectors. The Hamiltonian is determined from a scaled-Hartree-Fock starting guess by least squares fitting the observed energy levels. The average energy of each configuration is used in computing scaled-Thomas-Fermi-Dirac wavefunctions for each configuration which in turn are used to compute allowed and forbidden transition integrals. These are multiplied into the LS allowed and forbidden transition arrays. The transition arrays are transformed to the observed coupling to yield the allowed and forbidden line lists. Results are put on the web as they are finished. Provided I get funding,there will be more than 500 million lines. I will then compare ion by ion, to all the laboratory and computed data in the literature and make up a working line list for spectrum synthesis and opacity calculations with the best available data. As the laboratory spectrum analyses are improved, I will redo the calculations with the new energy levels. My original plan when I started the new calculations was to run through all the atoms using my old Cray programs from the 1980's that were limited to 1100 x 1100 arrays in the Hamiltonian for each J. Then I would go back and rerun the more complicated cases with 3000 x 3000 arrays so that I could include many more configurations and more configuration interactions. At present I am limited to 61 even and 61 odd configurations and I try to include everything up through n = 9. The current program runs on Alpha workstations. I decided to test the big program on Fe I and Fe II to see whether there was any great difference in the low configurations compared to those from the Cray program. Besides increasing the number of E1 lines by a factor of 6 to 7.7 million, there was an unexpected result: the electric quadrupole transitions were 10 times stronger than before because the transition integrals are weighted by r(exp 2) ---they become very large for high n, and because there are numerous configuration interactions that mix the low and high configurations. As a check I was able to reproduce Carstang's (1962) lower results by running his three configurations with my program. Since my model atom is still only a subset of a real Fe II ion, the true quadrupole A values are probably larger than mine. The magnetic dipole lines are affected by the mixing but the overall scale does not change. Because of this scovery I decided that there was no point in computing the small array cases. I have been running with as many configurations as I can and with thousands of parameters in the Hamiltonian. The computer runs take much longer to set up and produce than I had expected. I have concentrated on redoing the low iron group spectra, especially to get data for supernova modelers. I have done only Ca I -- Zn I, Ca II -- Zn II, CU I -- Cu XXIX, Zn I - Zn XXX, for practice at high stages of ionization, C I, C II, S I, and CL I and Ag I for people who were working on the laboratory spectra. Check my web site kurucz.harvard.edu for current additions. My latest calculations have been for carbon I and sulphur I, and silicon I is under way using the same elaborate approach as for C I, which took many months to do. These line lists greatly increase the number of lines in the ultraviolet, in the visible, and especially in the infrared. They will increase the opacity in A, F, and G stars. They will account for many unidentified lines in the sun.