This program simulates the rotational spectrum of diatomic molecules using Rust. It utilizes quantum mechanical principles to calculate the energy levels and corresponding spectral lines of the molecule under consideration.
- x86_64 GNU/Linux
- WSL2 (need WSLg for GUI)
now: 2024 05/12
now: 2024 05/13
- install dependency
- for Debian/Ubuntu: libgtk-3-0
$ sudo apt install libgtk-3-0- for Arch Linux: gtk3
$ sudo pacman -S gtk3 - Download binary from release and exec it from shell.
$ ./ui_mw- dependency
- Ubuntu/Debian: libgtk-3-dev
- Arch Linux: gtk3
To build "ui_mw"
$ cargo build --bin ui_mwTo build examples
$ cargo build --example <target name> and visualize the result of exmples by jupyter lab
- init Python environment
$ poetry install- start jupyter lab
$ poetry run jupyter lab- Calculates rotational energy levels
- Generates rotational spectrum
- Allows customization of molecule parameters (rotational constant, rotational temperature, band origin)
-
for maicrowave spectrum
- logic part: Spectrum calculation based on rotational constants and other parameters.
- GUI part: Interactive plot.
-
for electronic spectrum
- logic part: Spectrum calculation based on rotational constants and other parameters.
This project is licensed under the GNU Lesser General Public License v3.0 - see the LICENSE file for details.