Singlet and triplet states of H2

In summary, the wave function for a system of two hydrogen atoms can be approximately described in terms of hydrogen wave functions. The complete wave functions for the lowest states of the system for singlet and triplet spin configurations are given. The effective potential energy for the atoms in the two cases can be sketched as functions of the internuclear separation. The physical origin of the main features of the curves and any differences between them can be explained by considering the spin states and the Pauli principle. The system must have an antisymmetric total wavefunction, and the wave functions are centered on different atoms.
  • #1
loserlearner
1
0

Homework Statement



The wave function for a system of two hydrogen atoms can be described approximately in
terms of hydrogen wave functions.
(a) Give the complete wave functions for the lowest states of the system for singlet and triplet
spin configurations. Sketch the spatial part of each wave function along a line through the
two atoms.
(b) Sketch the effective potential energy for the atoms in the two cases as functions of the
internuclear separation. Neglect rotation of the system. Explain the physical origin of the
main features of the curves, and of any differences between them.


Homework Equations



The complete wavefunction is ψ(x1,x2)[itex]\chi[/itex](s1,s2) for a two particle system, assuming the spatial wavefunction and the spin are separable.

Hydrogen ground state is ψ100= [itex]\frac{1}{\sqrt{\pi}}[/itex][itex](\frac{1}{a})^{3/2}[/itex][itex]e^{-\frac{r}{a}}[/itex]

Singlet (anti-symmetric) state is | 0 0 > = [itex]\frac{1}{\sqrt{2}}[/itex]([itex]\uparrow[/itex][itex]\downarrow[/itex]-[itex]\downarrow[/itex][itex]\uparrow[/itex])
Triplet (symetric) states are:
| 1 1 > = [itex]\uparrow[/itex][itex]\uparrow[/itex]
| 1 0 > = [itex]\frac{1}{\sqrt{2}}[/itex]([itex]\uparrow[/itex][itex]\downarrow[/itex]+[itex]\downarrow[/itex][itex]\uparrow[/itex])
| 1 -1 > = [itex]\downarrow[/itex][itex]\downarrow[/itex]

The Attempt at a Solution



a)
I try to compose the total wavefunction with the spatial part and the spin states, but I am not sure how to deal with the fact that there are two electrons that are under the Coulomb potential of both protons.

Since there are two electrons in this system both spin-1/2, would the system be viewed as spin-1 and therefore a symmetric total wavefunction?

b)
I am clueless as to what the question is asking. Maybe with an understanding of part a), it would become clear.

I would really appreciate it if someone can point me in the right direction. Thanks!
 
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  • #2
loserlearner said:
a)
I try to compose the total wavefunction with the spatial part and the spin states, but I am not sure how to deal with the fact that there are two electrons that are under the Coulomb potential of both protons.
That's not important, as you are only approximating the exact wave function. What is important to keep in mind is that you are combining two wave functions that are centered on different atoms.

loserlearner said:
Since there are two electrons in this system both spin-1/2, would the system be viewed as spin-1 and therefore a symmetric total wavefunction?
No no no! The Pauli principle applies to many particle wave functions. The wave function must be antisymmetric under the exchange of two identical fermions.
 

1. What is the difference between singlet and triplet states of H2?

The singlet state of H2 refers to a state where the two hydrogen atoms are in opposite spin orientations, resulting in a total spin of 0. This means that the overall wavefunction of the molecule is symmetric. On the other hand, the triplet state of H2 refers to a state where the two hydrogen atoms are in parallel spin orientations, resulting in a total spin of 1. This means that the overall wavefunction of the molecule is antisymmetric.

2. How do singlet and triplet states affect the properties of H2?

The different spin states of H2 have a significant impact on its properties such as bonding, reactivity, and energy. The singlet state is more stable and has a lower energy compared to the triplet state. This affects the bond length, bond energy, and bond angle of the molecule. Additionally, the reactivity of H2 is also influenced by its spin state, with the singlet state being more reactive than the triplet state.

3. How are singlet and triplet states of H2 related to its electronic structure?

The singlet and triplet states of H2 are related to its electronic structure through the Pauli exclusion principle. This principle states that no two electrons in an atom or molecule can have the same set of quantum numbers. In the singlet state, the two electrons in H2 have opposite spin orientations, while in the triplet state, they have parallel spin orientations, satisfying the Pauli exclusion principle.

4. Can the singlet-triplet energy gap in H2 be manipulated?

Yes, the singlet-triplet energy gap in H2 can be manipulated by applying external magnetic or electric fields. These fields can change the energy levels of the electrons, thus altering the energy difference between the singlet and triplet states. This manipulation has important applications in fields such as quantum computing.

5. How are singlet and triplet states of H2 studied?

Singlet and triplet states of H2 can be studied through various experimental techniques such as spectroscopy, electron spin resonance, and magnetic resonance imaging. These techniques allow scientists to observe the energy differences between the two states and their effects on the properties of the molecule. Theoretical calculations and simulations are also used to study these states and their behavior in different environments.

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