My pc has 24 logical CPU cores and 96 gigabytes of ram and a 3080 graphics card, so it is pretty powerful and I want to run simulations that can inform me about chemistry. For example I find the sulfite ion confusing because it is traditionally represented as having 3 bonds with order 1 1/3 as we...

While studying basis sets, I came across Gaussian type orbitals (GTOs), which are used as atomic basis sets. I reviewed the polar form of these orbitals, which are very similar to hydrogen atom orbitals. I then looked at the Cartesian form of the same orbitals and tried to derive the polar form f...

Consider the reaction $$N_2O_2 \rightleftharpoons 2NO.$$ The forward direction of this reaction is non-spontaneous and under standard conditions $\Delta G^\circ = 4.76 kJ/mol$. Suppose we begin with 1.00 bar of $N_2O_2$ and no products. Then, we would expect the reaction to proceed to equilibrium...