Chem 156 3rd Long Exam -- November 17 2018

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Across
  1. 2. Represents the electric field acting on an electron in the HF theory
  2. 4. Rules to limit evaluation to non-zero integrals of the N-electron wavefunctions
  3. 5. Treatment of open-shell systems where optimizations are done over singly-occupied orbitals
  4. 8. Correction method for the basis-set superposition error
  5. 9. Systems where the Roothan-Hall equations are applicable
  6. 11. Orbitals that have non-negative energies
  7. 12. Approximation of trial molecular wavefunctions using atomic wavefunctions
  8. 13. Difference between Born-Oppenheimer limit and the HF limit is due to this
  9. 15. Identify to the weight of an atomic orbitals in the expansion of a wavefunction
  10. 18. Basis sets were basis functions are contracted for the core electrons and non-contracted otherwise
  11. 19. Integrals to correspond to direct interaction of electrons regardless of spin
  12. 21. Antisymmetric electronic wavefunction are represented this way in HF theory
  13. 22. Only construct in the quantum mechanical formalism with no direct mechanical analogue
  14. 24. Coloumbic interaction not considered in the Born-Oppenheimer limit
  15. 26. The process of obtaining the roots of a square matrix
  16. 27. Hamiltonian terms that relate to the energy of a single electron in an N-electron system
  17. 28. States that have indefinite lifetime are considered to be
  18. 29. The best trial energy that can be determined using HF theory over an infinite basis
  19. 32. Results to twice as many J integrals as there are K integrals
Down
  1. 1. Integrals to correspond to interaction of electrons that are dependent on spin
  2. 3. Results to the separability of the Hamiltonian per electron
  3. 6. Used to find the set of coefficients for basis functions that produces the smallest energy
  4. 7. Effects that result to mercury being in the liquid state at room temperature
  5. 9. Wavefunctions that result from an HF computation are said to be optimized and referred to as
  6. 10. field Method of refining the approximattion to the energy using interatively improved coefficients
  7. 14. In HF theory, the hamiltonian is exact but the wavefunctions are
  8. 16. HF electronic energies are in this state
  9. 17. Electrons have antisymmetric wavefunctions because they are
  10. 20. Relates to the position of a nucleus inside an atomic electron density
  11. 23. Equations that describe the relationship of the Fock matrix to the energy
  12. 25. Approximations of STO basis functions using GTO basis functions
  13. 30. similar to hydrogenic orbitals and have cusps
  14. 31. Used to approximate slater-type orbitals