Question

For the hydrogen molecule which has two hydrogen atoms each with one electron occupying the 1s energy level, write the two particle wave functions for the singlet and triplet states. Determine the eigenvalues of the effective Hamiltonian


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19 Jan 2026
Answer :
Word Count : 335
For the hydrogen molecule H₂, we have two electrons, one on each hydrogen atom, both in the 1s orbital. Let the spatial wavefunctions of the electrons be (\psi_a) (centered on atom A) and (\psi_b) (centered on atom B), and the spin wavefunctions be (\alpha) (spin up) and (\beta) (spin down). The two-particle wavefunctions are constructed as products of spatial and spin parts. For two electrons, the total wavefunction must be antisymmetric under exchange. 1. Singlet state ((S = 0)): Spin part: antisymmetric [ \chi_{\text{singlet}} = \frac{1}{\sqrt{2}} (\alpha(1)\beta(2) - \beta(1)\alpha(2)) ] Spatial part: symmetric [ \psi_{\text{sym}} = \frac{1}{\sqrt{2}} (\psi_a(1)\psi_b(2) + \psi_b(1)\psi_a(2)) ] Total singlet wavefunction: [ \Psi_{\text{singlet}} = \psi_{\text{sym}} \cdot \chi_{\text{singlet}} = \frac{1}{\sqrt{2}} (\psi_a(1)\psi_b(2) + \psi_b(1)\psi_a(2)) \cdot \frac{1}{\sqrt{2}} (\alpha(1)\beta(2) - \beta(1)\alpha(2)) ] 2. Triplet state
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