Chem 156 3rd Long Exam -- November 17 2018

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