Water molecule bond length: Difference between revisions
From wikiluntti
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[https://en.wikipedia.org/wiki/Lennard-Jones_potential Lennard--Jones potential] with parameters for [https://en.wikipedia.org/wiki/Water_model TIPS] model: | [https://en.wikipedia.org/wiki/Lennard-Jones_potential Lennard--Jones potential] with parameters for [https://en.wikipedia.org/wiki/Water_model TIPS] model: | ||
<math> | <math> | ||
A = 580.0 \times 10^3 kcal | \begin{align*} | ||
B = 525.0 kcal A^6/mol | A &= 580.0 \times 10^3 kcal A^{12}/mol \\ | ||
B &= 525.0 kcal A^6/mol | |||
\end{align*} | |||
</math> | </math> | ||
where <math>A</math> is Ångströms. | where <math>A</math> is Ångströms. | ||
Revision as of 22:04, 12 October 2020
Introduction
Classical Mechanics
Newton Equations
Integration
Potential Function
Lennard--Jones potential with parameters for TIPS model:
Failed to parse (syntax error): {\displaystyle \begin{align*} A &= 580.0 \times 10^3 kcal A^{12}/mol \\ B &= 525.0 kcal A^6/mol \end{align*} } where is Ångströms.
Temperature/ Initial distribution
The initial velocity of the hydrogen atom is chosen randomly from the Maxwell-Boltzmann distribution at given temperature
![{\displaystyle p(v)=\left({\frac {m}{2\pi k_{B}T}}\right)^{1/2}\exp \left[-{\frac {1}{2}}{\frac {mv^{2}}{k_{B}T}}\right]}](https://wikimedia.org/api/rest_v1/media/math/render/svg/57bc5a2767a1b714d99dd9fb52a41ce217a02a35)
Results
Issues
1D statement
