Working to update the 1979 Huber-Herzberg database of diatomic constants.
In 1979, after 10 years of work, Huber & Herzberg released a collation of all existing data on diatomic spectra, including results from about 943 molecules, though for around 300 this only included dissociation energies. And from 1979 - 2018, more than 15,000 scientists have been using their data; on average, the database is still cited about once a day.
And at the same time, a whole army of experimentalists have been producing updating the data, producing new data often on completely new molecules, with theorists working hard to understand the electronic complexity of many of these small but very unusual species (e.g. ArXe!). But this new data is not readily available and thus not cited once a day by scientists worldwide.
My goal is to change this, to get new data of provable usefulness into a modern format, an online queryable database. To achieve this goal, I need to work with a big team with varying expertises and levels of experience.
So far, this has included:
- Systems Manager Sebastian Schmieschek (trained as computational chemist) who set up this Django database
- UK Masters student Nursultan Shokobalinov who added the pretty-output functionalty and imported some data from the existing Huber-Herzberg database (NIST Chem Webbook online)
- Australian Summer Student Jasmin Borsovszky who found constants for ZrO, highlighting some of the difficulties inherent in the process
- UK ORBYTS tutors, especially Jack Baker, Tom Rivlin, Daniel Darby-Lewis and Maire Gorman, to lead groups of high school students to find molecular constants
- High school students given a molecule and asked to make it their own, finding out everything that has been found out about their molecule (and, ideally, suggesting what needs to be done next!)
In the future, we need to
- Further develop the online database system, including its website
- Refine the course for delivery in ORBYTS programs
- Import data from existing online databases, e.g. NIST Chemistry Webbook (which has digitisation of original Huber-Herzberg database) and Computational Chemistry database