| Budget Amount *help |
¥3,200,000 (Direct Cost: ¥3,200,000)
Fiscal Year 1998: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 1997: ¥2,600,000 (Direct Cost: ¥2,600,000)
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| Research Abstract |
Roothaan-Hartree-Fock (RHF) wave functions for the atoms from helium to xenon were published by Clementi and Roetti in 1974. Atomic wave functions for cesium through uranium were published by McLean and McLean in 1981. Wave functions for the atoms after neptunium in the periodic table have not been reported yet. The published wave functions for helium to uranium have been long regarded as the standard reference wave functions in the society of atomic and molecular physics and chemistry. However, the presence of nontrivial errors and insufficient accuracies has been often pointed out for these wave functions.
In this project, we have first examined the number of basis functions to be employed, optimized the variational parameters in the basis functions sufficiently, and developed improved atomic RHF wave functions for helium through xenon. The resultant total energies essentially reproduce the Hartree-Fock-limit values. When the properties of the new wave functions have been examined, however, we have detected some inaccuracies in the cusp and long-range asymptotic behaviors. Therefore, we have reconstructed improved atomic wave functions by imposing some correct Hartree-Fock properties as constraints. Our final RHF wave functions can be truly called near-Hartree-Fock wave functions. For the atoms from cesium to lawrencium, we have started from the assignment of the proper ground electronic configuration and term for each atom. Required number of basis functions has been carefully checked, the variational parameters have been sufficiently optimized, and improved wave functions have been developed for all the heavier atoms from cesium to lawrencium. A set of atomic RHF wave functions developed in this project will be a new standard reference in physics and chemistry of atoms and molecules.
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