By Ellinger Y., Defranceschi M.(eds.)
ISBN-10: 0306469308
ISBN-13: 9780306469305
ISBN-10: 0792338375
ISBN-13: 9780792338376
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G. Wolley, Structure and Bonding 52,1 (1982). P. Claverie and S. Diner, Israel J. Chem. 19, 54 (1980) P. Claverie, in "Symmetries and Properties of Non-rigid Molecules". J. Maruani and J. Serre Eds. Elsevier, Amsterdam (1983). B. Sutcliffe and Z. Maksic "Theoretical Models of Chemical Bonding". vol 1, Springer, Berlin (1991). M. Eyring, J. E. Kimball "Quantum Chemistry". Wiley, N. York (1944). G. Fogarasi and P. Pulay , Ann. Rev. Phys. Chem. 35, 191 (1984). J. Boggs, in "Theoretical Models of Chemical Bonding" , vol 3, Z.
0 B due to the THEORY OF ORBITAL OPTIMIZATION IN SCF AND MCSF CALCULATIONS 27 particular norm chosen here. In fact, it can be checked that deviations smaller than 10% of the value of the last extremum, are obtained for r values up to a limit close to the covalent radius of the atom in all three cases ( for the 2p(C) orbital, for the 3p(Si) orbital and for the 3d(Sc) orbital). We conclude from these numerical examples that it is possible to give a quantitative and probably rather general expression of the Valley theorem (weak e dependence of the orbital in a finite volume around the nucleus) : a variation of the energy of ca.
On the theoretical hand, calculations have been performed as soon as in the 50ies [56,63] since formaldehyde represents the smallest member of the carbonyl series. References to early works are avalaible in the compilation by Davidson and McMurchie [64] and in references [56-58,63]. Of particular interest for a comprehensive assignment of the experimental transitions are the very fine and accurate calculations by Harding and Goddard using their GVB-CI method [60,65]. 2. 94°). It is very close to the experimental geometry [66].
Strategies and Applications in Quantum Chemistry by Ellinger Y., Defranceschi M.(eds.)
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