Chem 156 3rd Long Exam -- November 17 2018

12345678910111213141516171819202122232425262728293031
Across
  1. 5. HF electronic energies are in this state
  2. 9. Represents the electric field acting on an electron in the HF theory
  3. 14. States that have indefinite lifetime are considered to be
  4. 16. Rules to limit evaluation to non-zero integrals of the N-electron wavefunctions
  5. 19. Hamiltonian terms that relate to the energy of a single electron in an N-electron system
  6. 20. Approximation of trial molecular wavefunctions using atomic wavefunctions
  7. 21. Only construct in the quantum mechanical formalism with no direct mechanical analogue
  8. 22. Used to approximate slater-type orbitals
  9. 24. Results to the separability of the Hamiltonian per electron
  10. 25. In HF theory, the hamiltonian is exact but the wavefunctions are
  11. 26. The best trial energy that can be determined using HF theory over an infinite basis
  12. 28. Correction method for the basis-set superposition error
  13. 29. Basis sets were basis functions are contracted for the core electrons and non-contracted otherwise
  14. 30. Integrals to correspond to interaction of electrons that are dependent on spin
  15. 31. Integrals to correspond to direct interaction of electrons regardless of spin
Down
  1. 1. Approximations of STO basis functions using GTO basis functions
  2. 2. Relates to the position of a nucleus inside an atomic electron density
  3. 3. Difference between Born-Oppenheimer limit and the HF limit is due to this
  4. 4. Identify to the weight of an atomic orbitals in the expansion of a wavefunction
  5. 6. Coloumbic interaction not considered in the Born-Oppenheimer limit
  6. 7. The process of obtaining the roots of a square matrix
  7. 8. Treatment of open-shell systems where optimizations are done over singly-occupied orbitals
  8. 10. Antisymmetric electronic wavefunction are represented this way in HF theory
  9. 11. Wavefunctions that result from an HF computation are said to be optimized and referred to as
  10. 12. Results to twice as many J integrals as there are K integrals
  11. 13. Orbitals that have non-negative energies
  12. 15. Used to find the set of coefficients for basis functions that produces the smallest energy
  13. 17. Electrons have antisymmetric wavefunctions because they are
  14. 18. Equations that describe the relationship of the Fock matrix to the energy
  15. 23. field Method of refining the approximattion to the energy using interatively improved coefficients
  16. 27. Systems where the Roothan-Hall equations are applicable