Question about a harmonic oscillator integral

In summary, the conversation topic was about learning quantum physics and using Gaussian and Q-Chem for electronic structural modeling. The person reached a point in their studies where they were having trouble with a step in the math involving integration. Through discussing and working backwards, it was determined that the calculus rule they were forgetting was the chain rule. This rule states that the derivative of a function squared is equal to two times the function multiplied by its derivative.
  • #1
Heath Watts
2
0
Hi,
I'm trying to learn quantum physics (chemistry) on my own so that my work with Gaussian and Q-Chem for electronic structural modeling is less of a black box for me. I've reached the harmonic oscillator point in McQuarrie's Quantum Chemistry book and I'm having trouble justifying a step in his math. It's the integral of force with respect to x.

Integrate[m*(d2x/dt2), dx]
This says integrate the second derivative of time with respect to t for the integration variable x.

Changing the variable of integration to time gives:

Integrate[m*(d2x/dt2)*(dt/dt), dx]
or
Integrate[m*(d2x/dt2)*(dx/dt), dt]

Then something occurs here:
Integrate[m*(d(dx/dt)/dt)*(dx/dt), dt]

Integrate[(m/2)*d((dx/dt)*(dx/dt))/dt, dt]

Integrate[(m/2)*d((dx/dt)^2)/dt, dt]

What calculus rule have I forgotten that says that
(d2x/dt2)*(dx/dt)=(1/2)*d((dx/dt)^2)/dt

I can't seem to find it in any of my old textbooks or online. I hope that my notation is clear. I appreciate your help. If you can direct me to a website that explains this rule, I'd appreciate it.
Thanks,
Heath
 
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  • #2
If you work backwards it's easy to see: it's just the chain rule!

[tex]\frac{d}{dt} \left(\frac{1}{2} \left( \frac{dx}{dt}\right)^2 \right) = 2 \times \left( \frac{1}{2} \frac{dx}{dt} \right) \times \frac{d}{dt} \frac{dx}{dt} = \frac{dx}{dt} \frac{d^2x}{dt^2}[/tex]

Substituting [itex]\frac{dx}{dt} = f(t)[/itex] maybe helps:
[tex]\frac{d}{dt} \left( \frac{1}{2} \left( f(t) \right)^2 \right) = 2 \times \left(\frac{1}{2} f(t) \right) \times \frac{df}{dt} = f(t) \frac{df}{dt}[/tex]

Or even easier in 'words':
The derivative of [itex]f^2[/itex] is [itex]2f \, f'[/itex]. Of course, we don't want the two, so we use 1/2 in front of the [itex]f^2[/itex] term (which doesn't change the differentiation process since it's a constant).It's a pretty common differentiation 'trick' .
 
Last edited:
  • #3
Thanks very much Nick. The chain rule! How embarrassing. :blushing:
 

1. What is a harmonic oscillator integral?

A harmonic oscillator integral is a mathematical formula used to describe the motion of a system with a restoring force that is proportional to the displacement from equilibrium. It is commonly used in physics and engineering to model systems such as springs and pendulums.

2. How is a harmonic oscillator integral solved?

A harmonic oscillator integral can be solved using various methods, such as the method of variation of parameters or the Laplace transform. The specific method used depends on the specific conditions and parameters of the system being modeled.

3. What is the significance of a harmonic oscillator integral?

A harmonic oscillator integral is significant because it allows us to mathematically describe and analyze the behavior of a wide range of physical systems. It is also a fundamental concept in quantum mechanics and plays a crucial role in understanding the behavior of atoms and molecules.

4. Can a harmonic oscillator integral be used to model real-life systems?

Yes, a harmonic oscillator integral can be used to model and predict the behavior of many real-life systems. Some examples include the motion of a pendulum, the vibration of a guitar string, and the motion of a mass on a spring. However, it is important to note that no system is a perfect harmonic oscillator, and there will always be some deviations from the predicted behavior.

5. Are there any limitations to using a harmonic oscillator integral?

While a harmonic oscillator integral can be a useful tool for modeling and analyzing certain systems, it does have some limitations. It assumes that the system is in a state of stable equilibrium and that the restoring force is directly proportional to the displacement from this equilibrium point. In reality, many systems do not meet these conditions and may require more complex mathematical models.

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