Chem 156 3rd Long Exam -- November 17 2018

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