513.001 Molecular and Solid State Physics | |
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Valence bond theoryIn valence bond theory, a two-electron wave function is used to describe the bonding orbital and another two-electron wave function is used to describe the antibonding orbital. a) What are the bonding and antibonding orbitals of the hydrogen molecule, H2? b) To evaluate the energy of the bonding orbital you need the Hamiltonian. What is the Hamiltonian of the H2 molecule? c) Express the expectation value of the energy as a multiple integral. This integral would have to be performed numerically. d) How would you calculate the bond length of a H2 molecule? |