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List of Tables

  1. Quantities that can be calculated from wave packet molecular dynamics.
  2. Geometries of primary, secondary, and tertiary-substituted carbon
  3. Energetics and geometries of double and triple bonds
  4. Energy differences between conformers examined. $ \mathrm {^{*}}$Gauche butane is not a local minimum, and is constrained at $ \mathrm {60^{o}}$.
  5. Hydrocarbon and protonated species bond dissociation energies.
  6. Dissociation energies.
  7. eFF computed Hugoniot curve.
  8. Core-hole lifetimes are on the correct time scale.
  9. In eFF, core hole shows strong relaxation even before it is filled.
  10. eFF computed valence ionization potentials are close to ones estimated by Hartree-Fock (corrected energies, see text).
  11. eFF underbinds core electrons, making less energy available for Auger decay.
  12. Comparison of Hartree-Fock orbital energies with vertical ionization potentials from photoelectron spectroscopy [69].
  13. Parameters in the new eFF, in addition to splines in Table 5.2.
  14. Polynomial coefficients for quintic splines, $ \zeta = \sum_{i} c_{i} r^{i}$.
  15. Contributions to the dipole moment of hydrogen fluoride.
  16. New eFF makes cyclic alkanes slightly more planar than they should be.
  17. New eFF underestimates the magnitude of intermediate range steric repulsions.
  18. Ionization potentials of first row atoms; HF = Hartree-Fock/6-311g**
  19. Polarizabilities of first row atoms
  20. Atom hydride bond dissociation energies and geometries.
  21. Atom hydride dipole moments; MP2/cc-pvtz dipoles are from the NIST webbook.
  22. Atom hydride bond pair and lone pair geometry parameters; distances are in bohr and angles are in degrees.
  23. Bond dissociation and relative conformer energies of ethane, ethylene, and acetylene.
  24. Absolute energies of ethane, ethylene, acetylene, and related conformers and fragments.
  25. Bond lengths of ethane, ethylene, acetylene, and related conformers and fragments.
  26. Bond angles of ethane, ethylene, acetylene, and related conformers and fragments.
  27. Heteroatom single, double, and triple bonded species bond dissociation energies and bond lengths.
  28. Comparison of terms and physical effects included in ab initio versus density functional versus electron force field methods.
  29. Key to tested geometries and dissociation energies.
  30. Uniform electron gas energy versus density for closed-shell packings, with $ \mathrm {r_{s}}$ in bohr and the energy per atom in hartrees. We are comparing eFF with exchange to Hartree-Fock energies.
  31. Uniform electron gas energy versus density for open-shell packings, with $ \mathrm {r_{s}}$ in bohr and the energy per atom in hartrees. We are comparing eFF with exchange to Hartree-Fock energies.
  32. Uniform electron gas energy versus density for closed-shell packings, with $ \mathrm {r_{s}}$ in bohr and the energy per atom in hartrees. We are comparing eFF with exchange and correlation to quantum Monte Carlo energies.
  33. Uniform electron gas energy versus density for open-shell packings, with $ \mathrm {r_{s}}$ in bohr and the energy per atom in hartrees. We are comparing eFF with exchange and correlation to quantum Monte Carlo energies.
  34. Comparison of dissociation energies (kcal/mol) of s-like geometries.
  35. Comparison of correlation energies (kcal/mol) of s-like geometries.
  36. Comparison of bond lengths (angstroms) of s-like geometries.
  37. Comparison of bond length differences (angstroms) upon adding correlation for s-like geometries.
  38. Comparison of atomic correlation energies.



Julius 2008-04-29