Quantum Chemistry Calculations for BeCl, MgCl and CaCl.

(supervisor: Maire Gorman)

Nature of project: software, data analysis

Available to full-time physicists or joint students.

Project description and methodology

In this project the aim would be to work on calculating Potential Energy Curves and dipole moment curves for the electronic states of the diatomic chlorides of Beryllium, Magnesium and Calcium.

Since these molecules are from the same group (have a look at the periodic table!), they have the same electronic structure. Thus it would allow you to look at trends in properties.

This project would form part of the work of the ExoMol group (http://exomol.com/).

This project would suit a student keen to learn about quantum chemistry with possible astrophysical, industrial and laser-cooling applications.

A successful project will develop beyond the above in one/some of the following directions:
Analysis of trends between the three molecules.

Production of an unrefined ground state line list by inputting the curves calculated into the software program Duo.

Calculation of spectra using unrefined line list calculated using Duo.

Generation of list of energies using PGOPHER + comparison to energies obtained.

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: Gathering, formatting and fitting of experimental data to Potential Energy curves produced to produce a refined line list. (mini-MARVEL project + fitting)

Analysis of spectra generated from line list.

Calculation of decay times (analysis for possible laser cooling applications).

Initial literature for students:

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

Novelty, degree of difficulty and amount of assistance required

These projects would suit a student who is interested learning about high-level quantum chemistry methods (MCSCF method) and who enjoys coding as the project would involve lots of simulation and analysis.

Project milestones and deliverables (including timescale)

milestoneto be completed by
Trial calculations in GAUSSIANChristmas
Analyse preliminary results for 1 moleculeend of February
Do calculations for 3 moleculesmid-March
Investigation of trendsEaster