What's that smell? Molecular spectroscopy of nasty gases emitted from volcanoes

(supervisor: Maire Gorman)

Nature of project: data analysis, software

Available to full-time physicists or joint students.

Project description and methodology

The nature of this project is molecular spectroscopy/quantum chemistry: no prior knowledge is needed but a keen interest in learning relevant theory is essential.

This project is open-ended in nature and would comprise the following steps:

1. Literature survey to determine several diatomic molecules which have been detected from volcanoes.

2. Survey of available experimental data and previous quantum chemistry calculations undertaken on these molecules.

3a. Construction of a list of energies from published experimentally measured wavelengths using the online MARVEL software (Measured Active Rotational-Vibrational Energy Levels).

3b. Construction of a list of energies from published experimentally derived molecular constants using the program PGOPHER.

A successful project will develop beyond the above in one/some of the following directions:
4. Comparison of 3a and 3b.

5. Production of an unrefined line list (list of wavelengths with corresponding intensities) for molecule (s) of interest.

6. Fitting of energies produced in steps 3a & 3b to produce a refined line list.

7. Generation of spectra from line list.

8. Investigation of laser-cooling applications.

When considering where to take your project, please bear in mind the time available. It is preferable to do fewer things well than to try many and not get conclusive results on any of them. However, sometimes it is useful to have a couple of strands of investigation in parallel to work on in case delays occur.

Additional scope or challenge if taken as a Year-4 project: Quantum chemistry (electronic structure) calculations for relevant molecules using GAUSSIAN software.

Initial literature for students:

  1. exomol.com
  2. http://kkrk.chem.elte.hu/marvelonline/index.php
  3. http://pgopher.chm.bris.ac.uk/
  4. gaussian.com

Novelty, degree of difficulty and amount of assistance required

Project is novel in that molecules to be studied is open-ended. The process of formatting and analysing experimental data has been well developed by the ExoMol group.

Project milestones and deliverables (including timescale)

milestoneto be completed by
Identification of molecules to studyend of October
Summary of available experimental dataChristmas
Formatting of data into MARVEL/PGOPHER inputend of February
MARVEL/PGOPHER analysis Easter