Analysis of the Basis Set Dependency on the Electronic Structure of Nb2
The electronic structures of the valence and first excited states for Nb2 have been calculated within the local spin density approximation using the LCAO method. Calculations were done with basis sets of the neutral atom consisting of occupied plus virtual orbitals generated with different occupation numbers of the 4d and 5s orbitals. In addition polarization functions have been included by using the 4d, 5s and 5p functions for ionized atom. Inclusion of the ionized basis is found to be important while the addition of basis functions with changes in occupation numbers for the 4d and 5s electrons do not give any further improvement.
KeywordsTransition Element Local Density Approximation Occupation Number Hyperfine Structure Local Spin Density Approximation
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- 1.C.E. Moore, Atomic Energy Levels. NBS Circ. 467 Washington DC (1971).Google Scholar
- R.E. Trees and M.M. Harvey, J. Res. NBS 49, 397 (1952).Google Scholar
- 3.J.E. Hansen and B.R. Judd, Comments At. Mol. Phys. 18, 125 (1986).Google Scholar
- 5.L. Armstrong, Theory of the Hyperfine Structure of Free Atoms, Wiley-Interscience, New York (1971).Google Scholar
- 6.I. Lindgren and A. Rosen, Case Stud. Atomic Phys. 4, 93 (1974).Google Scholar
- 8.S. Büttgenbach, Hyperfine Structure in 4d and 5d Shell Atoms, Springer Tracts in Modem Physics, 96 Berlin (1982).Google Scholar
- 10.R.E. Smalley, in Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, The State of the Art, Ed., R.J. Bartlett, D. Reidel Publ. Comp. Dordrecht, Holland 1985. In this review references are given to experimental works on clusters from a number of groups.Google Scholar
- 16.J.P. Dahl and J. Avery, Eds. “Local density approximations in quantum chemistry and solid state physics”, Plenum Press, New York (1984).Google Scholar
- 23.S.P. Walch and C.W. Bauschlicher, Jr., in Comparison of Ab initio Quantum Chemistry with Experiment for Small Molecules, The State of the Art, Ed. R.J. Bartlett, D. Reidel Publ. Comp., Dortrecht., Holland (1985).Google Scholar
- 25.H. Müller, Ch. Optiz, G. Seifert, Z. Phys. Chem. Leipzig 263, 1005 (1982).Google Scholar
- 26.R.E. Smalley as quoted in Ref. 23.Google Scholar