| Author |
Message |
Bryan Leland (Bleland)
Member
Username: Bleland
Post Number: 8
Registered: 3-2008
| | Posted on Thursday, March 06, 2008 - 9:04 pm: | |
Chris,
Very interesting and through paper! I am a confused about the discussion of HCF analysis: What are the experimental data that the Reid group is comparing their fit to? Did they experimentally determine v1, v2 and v3? If so, are these vibrational frequencies or something else?
On a side note: you talk about a adding in a k122 term, but the following equation has K123 instead of K122 ... is this switched around, or am I missing something here?
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Keith Kuwata (Kuwata)
Advanced Member
Username: Kuwata
Post Number: 44
Registered: 2-2004
| | Posted on Thursday, March 06, 2008 - 10:18 pm: | |
Hi Chris,
Thanks for your detailed and impressive poster! You found that adding two resonances was critical for fitting the data precisely. Is there any way to anticipate beforehand how complicated a model you will need to obtain a good fit to spectroscopic data? |
Josh Blechle (Jmb182)
Intermediate Member
Username: Jmb182
Post Number: 13
Registered: 2-2007
| | Posted on Friday, March 07, 2008 - 12:03 am: | |
Great work!
So what are your goals for the future, and do you have any other current projects? |
Christopher Jordan (Chris_jordan)
Member
Username: Chris_jordan
Post Number: 7
Registered: 3-2008
| | Posted on Friday, March 07, 2008 - 12:30 am: | |
Thanks to all for the compliments! I'll try to answer everyone's questions as best I can. If there's still confusion, please don't hesitate to let me know and I can try again. |
Christopher Jordan (Chris_jordan)
Member
Username: Chris_jordan
Post Number: 8
Registered: 3-2008
| | Posted on Friday, March 07, 2008 - 12:31 am: | |
Bryan,
1. The experimental data is in the form of the observed energy levels listed in the last table. The fitting process attempts to find values of w, x, and k constants that reproduce the observed term energies. Essentially, the constants produced from Reid's best one-resonance fit could reproduce these energies to within 25 cm-1, while our inclusion of the second resonance allows us to create a model that predicts the energies to within 2 cm-1.
2. You're entirely right about the equations -- it looks like i mixed up the equations for the k123 and k122 resonances. |
Christopher Jordan (Chris_jordan)
Member
Username: Chris_jordan
Post Number: 9
Registered: 3-2008
| | Posted on Friday, March 07, 2008 - 12:35 am: | |
Dr. Kuwata,
As far as I know, it would be difficult to know beforehand how big a role resonances will play in the scheme of things. In our work, we generated an ab initio PES and used that to take a look at what potential resonances might be important in the system. |
Christopher Jordan (Chris_jordan)
Member
Username: Chris_jordan
Post Number: 10
Registered: 3-2008
| | Posted on Friday, March 07, 2008 - 12:37 am: | |
Josh,
Right now the future is sort of up in the air, as the HCF project seems to be wrapping up. We may continue to work with the Reid group in the analysis of carbenes -- right now, we're taking a look at CCl2, which happens to have its own spectroscopic quirks. |