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Unformatted text preview: ral hydroxylamine, H2NOH. The atomic numbers of H, N, and O are 1, 7, and 8 respectively. 20. How many occupied orbitals will be used to construct the Slater determinantal many-electron wave function that would result from a restricted Hartree-Fock calculation? ___GG____ 21. As a linear combination of how many contracted basis functions will each molecular orbital be expressed? ___AA____ 22. Ignoring symmetry and the turnover rule, how many two-electron integrals over contracted basis functions would need to be evaluated in the calculation? ___I____ 23. By what factor will the number of one-electron integrals over primitive basis functions exceed the number of one-electron integrals over contracted functions? ___S____ 24. What is a reasonable value for the final HF energy in a.u.? ___V____ NAME: ________________________________________________________________ 5 Hückel Theory Consider the simplest possible Hückel system, ethylene, H2C=CH2, which has 2 π electrons. How many basis functions are needed to carry out a Hückel theory calculation of the molecular orbitals of ethylene? What are the basis functions, specifically? There are 2 basis functions. They are 2pz orbitals, one on each carbon, where the z axis is the axis orthogonal to...
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- Fall '08