Verifying Eigen Solutions for H2 Molecule

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In summary, verifying eigen solutions for the H2 molecule is crucial for understanding the energy levels and wavefunctions of the molecule, which in turn helps us understand its properties and behavior. This is achieved through solving the Schrödinger equation and comparing the solutions to experimental data. The accuracy of these solutions can be affected by factors such as approximation level and basis set quality. However, they can be verified experimentally through spectroscopic techniques. Overall, verified eigen solutions contribute to our understanding of chemical bonding and the molecular orbital theory.
  • #1
LagrangeEuler
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Eigen - problem for atom ##1##
[tex](\frac{p^2_1}{2m}-\frac{e^2}{2\pi\epsilon_0r_{1a}})|\varphi_a^{(1)} \rangle=E_a|\varphi_a^{(1)}\rangle[/tex]
for atom ##2##
[tex](\frac{p^2_2}{2m}-\frac{e^2}{2\pi\epsilon_0r_{2b}})|\varphi_b^{(2)} \rangle=E_b|\varphi_b^{(2)}\rangle[/tex]
When I write
[tex]|q \rangle^{(\pm)}=\frac{1}{\sqrt{2}}(|\varphi_a^{(1)} \rangle|\varphi_b^{(2)}\rangle \pm |\varphi_a^{(2)} \rangle|\varphi_b^{(1)}\rangle)[/tex]
did I get the space part wavefunction of hydrogen molecule ##H_2##?
 
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  • #2
No, what you get is a crude approximation (the Valence-Bond or Heitler-London wavefunction) for the spatial part of the true wavefunction.
 

1. What is the significance of verifying eigen solutions for the H2 molecule?

Verifying eigen solutions for the H2 molecule allows us to determine the energy levels and corresponding wavefunctions of the molecule. This information is crucial for understanding the behavior and properties of the molecule.

2. How are eigen solutions verified for the H2 molecule?

Eigen solutions for the H2 molecule can be verified through solving the Schrödinger equation for the molecule, which involves calculating the energy levels and corresponding wavefunctions. These solutions can then be compared to experimental data to confirm their accuracy.

3. What factors can affect the accuracy of eigen solutions for the H2 molecule?

Several factors can affect the accuracy of eigen solutions for the H2 molecule, such as the level of approximation used in the calculations, the quality of the basis set used, and the treatment of electron correlation effects.

4. Can eigen solutions for the H2 molecule be verified experimentally?

Yes, eigen solutions for the H2 molecule can be verified experimentally through various spectroscopic techniques, such as infrared and UV-Vis spectroscopy. These techniques can measure the energy levels and transitions of the molecule, which can then be compared to the calculated eigen solutions.

5. How do verified eigen solutions for the H2 molecule contribute to our understanding of chemical bonding?

Verified eigen solutions for the H2 molecule provide insights into the molecular orbital theory, which explains the formation of chemical bonds between atoms. By understanding the energy levels and wavefunctions of the molecule, we can better understand the nature of the chemical bond in H2 and other molecules.

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