Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.1 Replacement of electron/electron interactions (left) with a uniform Hartree potential field (right).

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.2 Radial distribution functions for the hydrogen atom

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.3 The general first-principles geometry optimization scheme.

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.4 Two-dimensional potential-energy surfaces, showing (a) a minimum and (b) a first-order transition state.

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.5 Potential-energy surface obtained by varying the equatorial F-Te-F angle in TeF 4. Calculations were run at the B3LYP level with aug-cc-pVTZ basis sets for Te and F. The core electrons on the Te have been replaced by a pseudopotential. Reproduced from [11] with permission of The Royal Society of Chemistry.

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.6 (a) Calculated band-structure diagram for a nickel dithiolene complex, with a vertical excitation gap of 779 nm between the HOMO and LUMO bands. (b) The corresponding crystal packing diagram showing the three reciprocal lattice vectors (G) and superimposed Brillouin zone (shaded area), with the positions of the k points marked that define the k vector shown along the x axis of the band structure diagram. Note that hydrogen atoms have been removed from the crystal structure to improve the clarity of the image.

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.7 Two-dimensional representation of the crystal structure of ferrocene, Fe(C 5 H 5 ) 2, showing the periodic boundary conditions.

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.8 Potential-energy surface obtained by varying the torsional angle  (Cl-Si-Si-Cl) in (SiClH 2 ) 2.

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.9 Three-dimensional representations of calculated ELF = 0.8 isosurfaces for (a) [Re 2 (CO) 10 ], (b) [W 2 (CO) 8 ] 4– and (c) [Mo 2 Cl 8 ] 4–. Adapted from [14]. Copyright Wiley-VCH Verlag GmbH & Co. KGaA. Reproduced with permission.

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.10 Jahn-Teller distortion in MnF 3 : (a) the idealized D 3h structure, (b) the ground-state C 2v structure, observed experimentally, and (c) the transition-state structure, showing the deformation mode responsible for distorting the structure to the ground state.

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.11 Calculated representations of (a) the HOMO and (b) the LUMO of a Cu complex that interacts with a TiO 2 electrode through the carboxylic acid groups shown on the left side of the complex.

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.12 Orbital configurations used in the definition of Slater determinants, where S, D and T denote any combination of 1, 2 and 3 electrons, respectively, promoted from occupied orbitals to unoccupied orbitals. For Complete Active Space (CAS) all possible configurations are permitted within the region denoted by the box.

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.I

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.II

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.III

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.IV

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.V

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.VI

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Figure 3.VII

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Review Question Figure 3.10

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Review Question Figure 3.15

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Review Question Figure 3.18

Structural Methods in Molecular Inorganic Chemistry, First Edition. David W. H. Rankin, Norbert W. Mitzel and Carole A John Wiley & Sons, Ltd. Published 2013 by John Wiley & Sons, Ltd. Review Question Figure 3.19