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Commit 5ab12ad8 authored by Bowy La Riviere's avatar Bowy La Riviere
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Tried to fix the numbered list. Manually inserted the numbered list, so it should work now

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1 merge request!80Added file with the solutions to the exercises of lecture 6: bonds and...
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......@@ -2,13 +2,8 @@
### Exercise 1: linear triatomic molecule
1.
In 1D, there are two normal modes and in 3D there are 4 normal modes
2.
$$
1. In 1D, there are two normal modes and in 3D there are 4 normal modes
2. $$
\begin{cases}
m \ddot{x}_1 & = -\kappa(x_1-x_2)\\
M \ddot{x}_2 & = -\kappa(2x_2-x_1-x_3)\\
......@@ -16,38 +11,29 @@ $$
\end{cases}
$$
Where $m$ is the mass of the oxygen atoms and $M$ the mass of the carbon atom.
3.
$$
3. $$
\omega = \frac{\kappa}{m}
$$
4.
$$
\frac{x_1}{x_2} = \frac{M}{2m}
$$
5.
$$
5. $$
\omega = \sqrt{\frac{\kappa(2m+M)}{mM}}
$$
### Exercise 2: Lennard-Jones potential
1.
See lecture slides/internet
2.
The equilibrium position is $r_0 = 2^{1/6}\sigma$. The energy at the inter atomic distance $r_0$ is given by:
### Exercise 2: Lennard-Jones potential
1. See lecture+internet
2. The equilibrium position is $r_0 = 2^{1/6}\sigma$. The energy at the inter atomic distance $r_0$ is given by:
$$
U(r_0) = -\epsilon
$$
3.
$$
3. $$
U(r) = -\epsilon + \frac{\kappa}{2}(r-r_0)^2
$$
Where $\kappa = \frac{72\epsilon}{2^{1/3}\sigma^2}$
4.
The ground state energy is given by
4. The ground state energy is given by
$$
E_0 = -\epsilon+\frac{1}{2}\sqrt{\frac{2\kappa}{m}}
$$
......@@ -55,8 +41,7 @@ And the breaking energy is given by
$$
E_{break} = \epsilon - \frac{1}{2}\sqrt{\frac{2\kappa}{m}}
$$
5.
Distance from which $U(r)$ becomes anharmonic:
5. Distance from which $U(r)$ becomes anharmonic:
$$
r_{anharmonic} = \frac{6}{7}2^{1/6}\sigma
$$
......@@ -65,6 +50,7 @@ $$
n = \frac{36}{49}\frac{\epsilon}{\hbar\omega}-\frac{1}{2}
$$
### Exercise 3: Numerical simulation
1.
......
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