L4-MO1 - Molecular Orbitals ­part I Molecular...

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Unformatted text preview: Molecular Orbitals ­part I Molecular Orbitals The simplest molecule: the H2 + molecular ion Use varia<onal principle Varia<onal Principle Varia<onal principle •  We have solved a very similar problem already, in 110A, when we applied the varia<onal principle to the Helium Atom: –  See varia<onal principle 110A slides uploaded on Smartsite Overlap matrix elements Hamiltonian matrix elements Secular determinant energy c1, c2 wavefunction Secular determinant energy c1, c2 wavefunction Special cases: E = In the case of H2+ : H11 = H22 S11=S22 =1 S12=S21=S Back to the hydrogen molecular ion Once energies (E) are known, we may determine wavefunc<ons (MO wavefunc<ons) Basis sets of atomic orbitals Filling molecular orbitals Filling molecular orbitals ...
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