Chemistry Forum

As i know instead of using ph.x to calculate the dynamical matrix with a non-zero q-point, you will use q2r.x to calculate the interatomic force constants in real space and then matdyn.x to compute the phonon frequencies at the gamma point. It's worth noting that the frequencies at the gamma point m...

For example, it can react with metals to form metal fluorides, such as sodium fluoride (NaF) and calcium fluoride (CaF2). official site It can also react with organic compounds, like hydrocarbons, to form fluorinated organic compounds.