Steps

Finding the Huber-Herzberg References

1. Go to NIST Chem Webbook.
2. Select "Name"
3. Enter molecule and select the "Constants for Diatomic Molecule" button, then press enter
4. Scroll down the resulting page until you get to the "References" section.
5. Ask your tutor for the print-out of this page. You will use this print-out to help keep track of where you are with finding these references.

Your first goal is to find these references on Google scholar, then to obtain pdfs of as many of these references as possible

For every reference, complete the following steps

1. Try to find the paper in Google scholar by selecting the title of the paper and entering it in Google Scholar (separate tab ideal)
   • Ctrl-C is for copy
   • Ctrl-V is for paste
   • At the top of your web browser, there should be an option to open a different tab
   • If you find different papers that look interesting on your molecule, copy the weblink for the paper and put it into an Excel document to consider later
   • If you can't find your paper, go to the next one until you have a chance to ask your tutor for assistance
2. If you find the paper
   1. On Google Scholar, select cite, then select bibtex (at the bottom of the pop-up window).
   2. In a separate tab, go to the ORBYTS DC paper page.
   3. Select "Add a New Paper"
   4. On this form, select your molecule/ isotopologue
   5. Enter the bibtex data when asked (copy-paste from Google scholar)
   6. If you can identify a doi (e.g. for https://doi.org/10.1139/p65-042, the doi is 10.1139/p65-042), enter this when asked
   7. On Google Scholar, right click the "Cited by" link and select "Copy Link Location". When asked, enter this on the ORBYTS DC paper page
   8. On Google Scholar, right click the "Related articles" link and select "Copy Link Location". When asked, enter this on the ORBYTS DC paper page
   9. Then try to find the pdf on the Google scholar page. (This should be a link to the right). If successful, save the pdf, then upload when asked in this form.
   10. The link on the right might lead you to a journal page. If so, there may be links to References of the paper. If so, save the webpage and enter it in the "References Link" on the ORBYTS DC reference page. The journal page might also have a link to "Recommended Articles" or similar. If so, copy the link and enter it in the "Other Links to Follow" on the ORBYTS DC reference page.
   11. When asked, select "Original Huber-Herzberg data"
   12. Then save the paper
   13. Your paper will automatically be given an ID. This is YYFFSSTTff.mol, where YY is last two digits of year, e.g. 1980 becomes 80, 2014 becomes 14, FF is first two letters of first authors last name, SS is first two letters of second authors last name, TT is first two letters of third authors last name, ff is first two letters of fourth authors last name and mol is your isotopologue (e.g. 12C16O etc). If there are not four authors, this part is missed.

Other Data Sources

Though Huber and Herzberg performed the most thorough study of diatomics constants, they are not the only ones who have collected literature. There are a few major databases that we want you to check for references.

1. ExoMol bibliography database
2. Diref
3. HITRAN

If you find your molecule, for each reference mentioned in the database,

1. Figure out the id for the reference using the YYFFSSTTff.mol basis. Check to see if the paper is already in the ORBYTS DC paper database.
2. If it is not in the database, repeat the same procedure as above (though don't select the "Original Huber-Herzberg data source") to put the paper, with its links, bibtex entry and pdf into the ORBYTS DC paper page.

Citations and Related Articles: Following-Up on Papers

You will repeat these steps for every paper for which you have a Google Scholar link that has been entered in the online ORBYTS DC reference list.

1. On the online ORBYTS DC paper database, select a reference relating to your molecule. Then follow the link to "Citing Articles" of the paper.
2. If the number of Citing Articles is reasonable (say less than 50), carefully go through the list trying to identify papers that might contain molecular data. You can probably disregard any that don't contain your molecule/isotopologue in the title or abstract.
3. If you have a larger number of Citing Articles, it is probably useful to first search for your molecule within the Citing Articles (Click the button at the top of the page saying "Search within Citing Articles").
4. For each reference that you identify as potentially useful,
   1. Figure out the id for the reference using the YYFFSSTTff.mol basis. Check to see if the paper is already in the ORBYTS DC paper database.
   2. If it is not in the database, repeat the same procedure as above (though don't select the "Original Huber-Herzberg data source") to put the paper, with its links, bibtex entry and pdf into the ORBYTS DC paper page.
5. Once you have gone through all Citing Articles for a particular paper, you may go to the ORBYTS DC paper page and select the button "Examined Citing Articles".
6. You can now repeat the same thing for the "Related Articles" list.
7. You can then repeat the same thing for any "Recommended Articles" list.
8. If it is not an Original Huber-Herzberg data source, you will also want to check the "References" sections

Then, once you have done this for all the Huber-Herzberg references, you will repeat for all the new references you have found. This is called doing a literature review. What will happen eventually is that you will stop finding new references (the references and citations will become circular and just refer back to each other).

Some important things to note:

• Except for the original Huber-Herzberg references, we don't care about papers written before about 1975. Huber and Herzberg did a great job covering the good literature before then.
• We are primarily looking for experimental papers. There are some key words that can help you identify when you have found a theoretical paper - these will be listed below in the theory keywords list - note that experimental papers can also contain theoretical calculations, so this can be very confusing - ask if you don't know! There are also some papers that are too detailed for the study we are performing - these are also listed in the not-so-great keywords below. However, in both cases, it is better to have an irrelevant paper than ignore a relevant paper.
• For the purposes of data collation in the ORBYTS DC paper database, we don't care about the applications of the data. However, these are useful for other purposes, particularly your talk where you will tell us about why we should care about your molecule. So it is probably a good idea to read the abstract, intro and conclusions to some of these papers. You just don't have to add them to the online database.

Excellent keywords

• Molecular constants
• Term values
• Dissociation constant
• Experimental
• Analysis
• Visible, ultraviolet
• Infrared spectra
• Absorption
• Emission
• Positions
• Q branch, R branch, P branch
• States (e.g. X 3Sigma+, b 4Delta, 3 3P etc)
• Laser spectroscopy
• Band system
• Electronic states
• High resolution

Good keywords

• Radiative lifetime
• Transition probabilities
• Transition strengths
• Spectroscopic data

Not-so-good keywords

• Collisions
• Electron-impact excitation
• Electron-impact
• Radiative transfer
• Quenching
• Matrix isolation
• Neon matrix
• Structural

Theory keywords

• ab-initio
• wavefunction-based methods
• density functional theory, DFT
• CCSD, CISD, CCSD(T), MP2, CASPT2,
• calculation
• multiconfigurational
• theoretical study
• configuration interaction

Very bad keywords

Papers with these keywords generally deal with the solid state, which is not at all what we are looking for

• catalyst
• monoclinic
• clusters
• complexation
• superconductors
• X-ray diffraction
• thermal desorption spectroscopy
• reflectance