Research Topics
- Rotational spectroscopy signature of molecules for astronomical and atmospheric detection
- Simulation and assignment of molecular spectra
- Determination of the structural and dynamical parameters governing the molecular activity:
- Study of molecular structure and conformational potential energy surfaces
- Analysis of large amplitude motions
- Characterization of non-covalent interactions
Spectroscopic methods extend the human capacity to observe the world beyond visible radiation.
The whole spectral range, from the radiofrequency (longer wavelengths) to the X and gamma rays (shorter wavelengths), is used to achieve knowledge of the intrinsic properties of the matter as well as to detect and quantify the compounds of a mixture, to inspect matter at a microscopic level as well as to identify substances from very far distances by remote sensing.
Every spectral region requires appropriate techniques and unveils special information.
Rotational spectroscopy is related to the structure of the molecules and provides a unique signature for every species. Its specificity is so high that every variation in the status of a molecule is reflected in the spectrum and no different species exist with the same spectral features. This means that rotational spectroscopy can distinguish between isomers, conformers, isotopologues, vibronic states and neutral, ion and radical states. Using particular techniques even enantiomers can be identified. However, the application of rotational spectroscopy is limited by two conditions:
- the sample must be in the gas phase (in order to allow the rotation motion)
- the target species must be polar since the signal intensity grows with the permanent electric dipole moment.
Quantum effects like tunneling can be directly studied through the rotational spectrum of selected sistems. In particular, large amplitude motions leading to equivalent minima such as the inversion motion, the internal rotation, the ring-puckering and the pseudo-rotation produce typical splitting of the rotational transition lines that can be disentangled to obtain precise information on the underlying potential energy surface (PES).
Software in use:
