Physics, 10.07.2019 23:40, FlowerChild1229
Consider the electronic structure of the hydrogen molecule within the minimal basis set model using y as the lcao molecular orbitals for h. c is, + c, is, (a) use symmetry to determine the coefficients for the two possible lcao mos and give the normalized wavefunctions for both mos in terms of the overlap integral s= js, i,dt. show that the two mos are orthogonal to each other, and that the lower and igher energy mos can be denoted as the lo, and lo orbitals, respectively. you should clearly explain your reasoning (b) give the slater determinant representing the ground-state wavefunction of the hydrogen molecule in tems of the lo, and 1o mos and spin a/ b functions (g)expand the slater determinant to give the ground-state wavefunction in terms of aos. denote the covalent contributions and the ionic contributions. explain why this slater determinant fails miserably in describing the dissociation of the hydrogen molecule. l(ddescribe what the hartree-fock limit is. for hy model, state the means to go beyond the hartree-fock limit by giving the expression of an improved many-electron wavefünction.
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