Chem 156 3rd Long Exam -- November 17 2018

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