Chem 156 3rd Long Exam -- November 17 2018

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Across
  1. 2. Used to approximate slater-type orbitals
  2. 4. hamiltonian Relates to the energy of a single electron in an N-electron system
  3. 8. Orbitals that have non-negative energies
  4. 10. Wavefunctions that result from an HF computation are said to be optimized and referred to as
  5. 11. method Used to find the set of coefficients for basis functions that produces the smallest energy
  6. 15. Treatment of open-shell systems where optimizations are done over singly-occupied orbitals
  7. 16. The process of obtaining the roots of a square matrix
  8. 20. Basis sets were basis functions are contracted for the core electrons and non-contracted otherwise
  9. 22. particle approximation/Results to the separability of the Hamiltonian per electron
  10. 23. limit The best energy that can be determined in HF theory using an infinite basis
  11. 25. effects Reason why mercury is in liquid state at room temperature
  12. 27. Integrals to correspond to direct interaction of electrons regardless of spin
  13. 28. Equations that describe the relationship of the Fock matrix to the energy
  14. 29. Correction method for the basis-set superposition error
  15. 30. counting Is automatically removed from evaluation of two-electron integrals because of having equal J's and K's
Down
  1. 1. matrix Represents the electric field acting on an electron in the HF theory
  2. 3. Coloumbic interaction not considered in the Born-Oppenheimer limit
  3. 5. Integrals to correspond to interaction of electrons that are dependent on spin
  4. 6. state HF electronic energies are in this state
  5. 7. Approximations of STO basis functions using GTO basis functions
  6. 9. correlation Difference between Born-Oppenheimer limit and the HF limit is due to this
  7. 10. Systems where the Roothan-Hall equations are applicable
  8. 12. Electrons have antisymmetric wavefunctions because they are
  9. 13. States that have indefinite lifetime are considered to be
  10. 14. field Method of refining the approximattion to the energy using interatively improved coefficients
  11. 17. condon Rules to limit evaluation to non-zero integrals of the N-electron wavefunctions
  12. 18. Identify to the weight of an atomic orbitals in the expansion of a wavefunction
  13. 19. integration Results to twice as many J integrals as there are K integrals
  14. 21. In HF theory, the hamiltonian is exact but the wavefunctions are
  15. 24. Approximation of trial molecular wavefunctions using atomic wavefunctions
  16. 26. similar to hydrogenic orbitals and have cusps
  17. 29. Relates to the position of a nucleus inside an atomic electron density