Chem 156 3rd Long Exam -- November 17 2018
Across
- 3. Represents the electric field acting on an electron in the HF theory
- 5. In HF theory, the hamiltonian is exact but the wavefunctions are
- 10. Identify to the weight of an atomic orbitals in the expansion of a wavefunction
- 11. Wavefunctions that result from an HF computation are said to be optimized and referred to as
- 13. Basis sets were basis functions are contracted for the core electrons and non-contracted otherwise
- 18. Results to the separability of the Hamiltonian per electron
- 19. Used to find the set of coefficients for basis functions that produces the smallest energy
- 22. Used to approximate slater-type orbitals
- 23. Relates to the position of a nucleus inside an atomic electron density
- 24. Integrals to correspond to direct interaction of electrons regardless of spin
- 26. Treatment of open-shell systems where optimizations are done over singly-occupied orbitals
- 27. Antisymmetric electronic wavefunction are represented this way in HF theory
- 28. Hamiltonian terms that relate to the energy of a single electron in an N-electron system
- 30. Electrons have antisymmetric wavefunctions because they are
- 31. Integrals to correspond to interaction of electrons that are dependent on spin
Down
- 1. Approximations of STO basis functions using GTO basis functions
- 2. Results to twice as many J integrals as there are K integrals
- 4. Rules to limit evaluation to non-zero integrals of the N-electron wavefunctions
- 6. The process of obtaining the roots of a square matrix
- 7. Only construct in the quantum mechanical formalism with no direct mechanical analogue
- 8. Coloumbic interaction not considered in the Born-Oppenheimer limit
- 9. field Method of refining the approximattion to the energy using interatively improved coefficients
- 12. Equations that describe the relationship of the Fock matrix to the energy
- 14. Systems where the Roothan-Hall equations are applicable
- 15. Orbitals that have non-negative energies
- 16. Difference between Born-Oppenheimer limit and the HF limit is due to this
- 17. HF electronic energies are in this state
- 20. The best trial energy that can be determined using HF theory over an infinite basis
- 21. Correction method for the basis-set superposition error
- 25. States that have indefinite lifetime are considered to be
- 29. Approximation of trial molecular wavefunctions using atomic wavefunctions