By Chauvel A., Lefebvre G.
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Soc. 108:1585. Dixon, D. A, 1987, Science and Engineering on Cray Supercomputers, Proceedings of the Third International Symposium, p. 169. Cray Research, Minneapolis, MN. Dixon, D. A, 1988, J. Phys. Chem. 92:86. Dixon, D. A, Capobianco, P. , Mertz, J. , 1988a, Science and Engineering on Cray Supercomputers, Proceedings of the Fourth International Symposium, p. 189. Cray Research, Minneapolis, MN. Dixon, D. A, and Van-Catledge, F. A, 1988b, Int. J. Supercomputer Appli. 2: 62. Benchmark and Testing of the Local DF Method 47 Dixon, D.
On a clean Mo(100) as well as on a W(I00) surface, occupied surface states of dz 2-character exist just below the Fermi level. The orbitals associated with these states project into the vacuum region. Upon alkali metal adsorption, bonding and anti-bonding states are formed between these transition metal d-states and the alkali s-states. The calculations predict an alkali-induced shift of the surface states by about 1 eV (cf. Fig. 2). , 1985 and references therein). The new bonding state has its strongest transition metal d-character at the point r of the surface Brillouin zone.
1986) to increasingly more complex molecular systems of interest to the bench chemist. This chapter will focus on the latter application area. The workhorse for quantum chemical applications has been the molecular orbital method with the largest number of calculations being done at the Hartree-Fock (HF) self-consistent field (SCF) level. In order to obtain good energetics of the accuracy required to make reasonable predictions for industrial applications, some form of correlation energy correction is usually required.