By J.O. Hirschfelder, Douglas Henderson
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Additional resources for Chemical Dynamics: Papers in Honor of Henry Eyring (Advances in Chemical Physics) (Vol.21)
J. Lippard and B. J. Russ, Inorg, Chem. 7 , 1686 (1968). Advance in Chemical Physics, VolumeXVI Edited by I. Prigogine, S. A. Rice Copyright © 1969 by John Wiley & Sons Ltd. Basis of Extended HiickeZ FormaZism* G. BLYHOLDERT AND C. A. COULSON Mathematical Institute, Oxford University, England Abstract It is shown that the LCAO molecular Hartree-Fock equations for a closed-shell configuration can be reduced to a form identical with that of the Hoffmann extended Hiickel approximation if (i) we accept the Mulliken approximation for overlap charge distributions and (ii) we assume a uniform charge distribution in calculating two-electron integrals over molecular orbitals.
77 A-l. Again, parameter C must be positive to explain the bonding of the two C,, B,H,,’s in octadecaborane-22. I7 kl. 77 k1 is comparable to that needed to break the same number of bonds in splitting octadecaborane-22. In each case the calcuIated value is around 12 eV. The free-electron energies of some observed boron cages are compared 22 A FREE-ELECTRON STUDY OF COMMON BORON FRAMEWORKS Table XII. Description of the Configurations Treated and the Governing Secular Equations Configuration Tetraborane-10 Tetragonal pyramid Pentaborane-11 Hexaborane-10 Triangular dodecahedron Octaborane-12 Enneaborane ion Enneaborane-15 Decaborane-16 Decaborane-14 Octadecaborane-22 Geometric Figure Bent rhombus Square-based pyramid Fragment of icosahedron Pentagonal pyramid Distortion of tetragonal antiprism Fragment of icosahedron Fragment of icosahedron Fragment of icosahedron Square pyramids linked apex to apex Fragment of icosahedron Condensed decaborane-14 cages Degree of Point Secular Example Group Equation czu B4HIO B5Ha =,u B5H11 ‘ 1 , 5 5 B6H10 ‘5, 6 B8C18 4, 8 BEHI2 =, BBH14- ‘3, BBH15 ‘1” B10H16 D4h B10H14 2‘, s2 B18H22 4 8 9 9 lo 10 18 with those of possible alternatives in Table XIV.
37 A Personal Note SOOK-IL KWUN I was a graduate student of Professor Henry Eyring from 1961 to 1965. Most of the results in this paper were obtained during this period. I thank Professor Eyring for his guidance, advice, and encouragement. Since graduating, I have begun to study strong dielectrics. I was inspired by Dr. Eyring into this research, while attending his lectures in quantum mechanics and theory of rate processes, which were both interesting and stimulating. I will never forget my happy research life with him.
Chemical Dynamics: Papers in Honor of Henry Eyring (Advances in Chemical Physics) (Vol.21) by J.O. Hirschfelder, Douglas Henderson