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Chemistry 352

Hydrogen Atom - the Hamiltonian

To describe the hydrogen atom (and hydrogen-like systems), we begin by constructing the Hamiltonian operator. Unlike the rigid rotor or harmonic oscillator, the hydrogen atom involves a charged particle moving in a central electrostatic potential.


Electrostatic potential energy

The hydrogen atom consists of an electron of charge \(-e\) attracted to a nucleus of charge \( +e \). The electrostatic interaction between these charges is described by the Coulomb potential:

\[ V(r) = -\frac{e^2}{4\pi\varepsilon_0 r}, \]

where \(r\) is the distance between the electron and the nucleus. The negative sign indicates an attractive interaction.

Because the potential depends only on the distance \(r\), the hydrogen atom is a central-force problem.


Kinetic energy and reduced mass

As discussed in the review of the Rydberg constant, the electron and nucleus form a two-body system. This can be reduced to an effective one-body problem by replacing the electron mass with the reduced mass \(\mu\):

\[ \mu = \frac{m_e M}{m_e + M}, \]

where \(M\) is the nuclear mass. The kinetic energy operator is therefore

\[ \hat{T} = -\frac{\hbar^2}{2\mu}\nabla^2. \]


The hydrogen atom Hamiltonian

Because the hydrogen atom is a three-dimensional problem, the wavefunction depends on all three spherical polar coordinates: \(r\), \(\theta\), and \(\phi\). The correct form of the wavefunction is therefore \(\psi(r,\theta,\phi)\).

The time-independent Schrödinger equation for the hydrogen atom is

\[ \hat{H}\psi(r,\theta,\phi) = E\,\psi(r,\theta,\phi), \]

or explicitly,

\[ \left[ -\frac{\hbar^2}{2\mu}\nabla^2 - \frac{e^2}{4\pi\varepsilon_0 r} \right] \psi(r,\theta,\phi) = E\,\psi(r,\theta,\phi). \]

Solving this equation yields the allowed energy levels and wavefunctions of the hydrogen atom.

Big idea: the hydrogen atom Hamiltonian combines kinetic energy with a Coulomb potential, leading to a central-force Schrödinger equation whose solutions explain atomic spectra and quantized electronic structure.

The hydrogen atom Schrödinger equation can be solved by exploiting the spherical symmetry of the Coulomb potential. Because the potential depends only on the radial coordinate \(r\), the wavefunction can be separated into radial and angular parts.


Separation of variables

We assume a separable solution of the form

\[ \psi(r,\theta,\phi) = R(r)\,Y(\theta,\phi), \]

where:


The Laplacian operator

In spherical polar coordinates, the Laplacian can be written as the sum of two operators:

\[ \nabla^2 = \frac{1}{r^2}\frac{d}{dr} \left( r^2\frac{d}{dr} \right) - \frac{\hat{L}^2}{\hbar^2 r^2}. \]

The first term is a purely radial operator. The second term contains the angular momentum operator \(\hat{L}^2\), which acts only on the angular variables \(\theta\) and \(\phi\).


Angular equation and spherical harmonics

Substituting the separated wavefunction into the Schrödinger equation leads to an angular equation involving \(\hat{L}^2\). Its eigenfunctions are the spherical harmonics, \(Y_\ell^{m_\ell}(\theta,\phi)\).

These functions satisfy the eigenvalue equation

\[ \hat{L}^2\,Y_\ell^{m_\ell}(\theta,\phi) = \hbar^2\,\ell(\ell+1)\,Y_\ell^{m_\ell}(\theta,\phi), \]

where \(\ell = 0,1,2,\ldots\) is the orbital angular momentum quantum number.


The radial Schrödinger equation

Using the angular eigenvalue \(\hbar^2\ell(\ell+1)\), the full Schrödinger equation reduces to a radial differential equation for \(R(r)\):

\[ -\frac{\hbar^2}{2\mu} \left[ \frac{1}{r^2}\frac{d}{dr} \left( r^2\frac{dR}{dr} \right) - \frac{\ell(\ell+1)}{r^2}R \right] - \frac{e^2}{4\pi\varepsilon_0 r}\,R = E\,R. \]

Solving this equation yields the allowed radial wavefunctions and the quantized energy levels of the hydrogen atom. And because the quantum number l appears in the differential equation, we expect to see a constraint placed on the values l can take due to the solutions to the differential equation.

Big idea: separating variables reduces the three-dimensional hydrogen atom problem to an angular equation (with known solutions) and a single radial equation whose solutions determine atomic energies and orbital shapes.

Your turn

Problem 1
Why can the hydrogen atom wavefunction be written as \(\psi(r,\theta,\phi)=R(r)Y(\theta,\phi)\)?
Because the electron moves in one dimension
Because the kinetic energy operator is zero
Because the Coulomb potential depends only on \(r\)
Because the angular momentum is conserved
Problem 2
Which part of the Laplacian contains the angular momentum operator \(\hat{L}^2\)?
The angular part only
The radial part only
Both radial and angular parts
Neither part
Problem 3
What is the eigenvalue of the operator \(\hat{L}^2\) when acting on a spherical harmonic \(Y_\ell^{m_\ell}\)?
\(\ell\)
\(\hbar\ell\)
\(\hbar\ell^2\)
\(\hbar^2\ell(\ell+1)\)
Problem 4
What role do the spherical harmonics \(Y(\theta,\phi)\) play in the hydrogen atom solution?
They determine the radial probability distribution
They describe the angular dependence of the wavefunction
They determine the energy levels directly
They eliminate the Coulomb potential
Problem 5
After separation of variables, which equation must still be solved to determine the allowed energy levels of the hydrogen atom?
The radial differential equation for \(R(r)\)
The angular equation for \(Y(\theta,\phi)\)
The time-dependent Schrödinger equation
The normalization condition

Key points (one glance)

Big picture: separating variables reduces the three-dimensional hydrogen atom problem to a known angular solution and a single radial equation, from which atomic energies and orbital shapes ultimately emerge.