- #1
SchroedingersLion
- 215
- 57
- TL;DR Summary
- Calculation of canonical integrals for 3 Lennard Jones particles.
Greetings,
similar to my previous thread
(https://www.physicsforums.com/threa...ce-between-two-particles.990055/#post-6355442),
I am trying to calculate the average inter-particle distance of particles that interact via Lennard Jones potentials. Now, however, I am dealing with 3 particles, and I fail to write down the partition function in a way that allows (numerical) computation.
The total potential is given by ##\hat{U}(\mathbf{q_1}, \mathbf{q_2}, \mathbf{q_3})=U(r_{1,2})+U(r_{1,3})+U(r_{2,3})## with ##\mathbf{q_i}## the position of particle ##i##, ##r_{i,j}## the distance between particles ##i## and ##j##, and ##U(r)## the usual Lennard Jones potential.
The partition function can then be written as $$Z=\int_{R³}\int_{R³}\int_{R³}e^{-\beta U(r_{1,2})}e^{-\beta U(r_{1,3})}e^{-\beta U(r_{1,3})}d³\mathbf{q_1}d³\mathbf{q_2}d³\mathbf{q_3}$$ I assume there is again a convenient way to transform this to a simpler integral as the potential only depends on the three inter-particle distances.
Can I again simply go to the coordinates ##\mathbf{R}=\frac 1 3 (\mathbf{q_1}+\mathbf{q_2}+\mathbf{q_3})## and ##\mathbf{r_{i,j}}=\mathbf{r_i}-\mathbf{r_j}##?
(@vanhees71 's approach in my previous thread to two particles where it worked fine).
But this does not seem to do the trick, as I would arrive at a 12-dimensional integral, instead of a 9-dimensional integral.SL
similar to my previous thread
(https://www.physicsforums.com/threa...ce-between-two-particles.990055/#post-6355442),
I am trying to calculate the average inter-particle distance of particles that interact via Lennard Jones potentials. Now, however, I am dealing with 3 particles, and I fail to write down the partition function in a way that allows (numerical) computation.
The total potential is given by ##\hat{U}(\mathbf{q_1}, \mathbf{q_2}, \mathbf{q_3})=U(r_{1,2})+U(r_{1,3})+U(r_{2,3})## with ##\mathbf{q_i}## the position of particle ##i##, ##r_{i,j}## the distance between particles ##i## and ##j##, and ##U(r)## the usual Lennard Jones potential.
The partition function can then be written as $$Z=\int_{R³}\int_{R³}\int_{R³}e^{-\beta U(r_{1,2})}e^{-\beta U(r_{1,3})}e^{-\beta U(r_{1,3})}d³\mathbf{q_1}d³\mathbf{q_2}d³\mathbf{q_3}$$ I assume there is again a convenient way to transform this to a simpler integral as the potential only depends on the three inter-particle distances.
Can I again simply go to the coordinates ##\mathbf{R}=\frac 1 3 (\mathbf{q_1}+\mathbf{q_2}+\mathbf{q_3})## and ##\mathbf{r_{i,j}}=\mathbf{r_i}-\mathbf{r_j}##?
(@vanhees71 's approach in my previous thread to two particles where it worked fine).
But this does not seem to do the trick, as I would arrive at a 12-dimensional integral, instead of a 9-dimensional integral.SL