Search found 2 matches
- Tue Jul 25, 2023 10:46 pm
- Forum: Chemistry forum
- Topic: Phonon Density of States (PDOS) at Gamma Point
- Replies: 2
- Views: 8811
Re: Phonon Density of States (PDOS) at Gamma Point
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...
- Fri Jul 21, 2023 1:35 am
- Forum: Chemistry forum
- Topic: Predictable substance when reacting with Radicals Flourine
- Replies: 3
- Views: 2818
Re: Predictable substance when reacting with Radicals Flourine
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.