UTILIZING SPECTROSCOPIC RESEARCH TOOLS AND SOFTWARE IN THE

CLASSROOM

RC10, 70th International Symposium on Molecular Spectroscopy June 22-26, 2015, Urbana, IL, USA

G. S. Grubbs II

Pioneering Microwave Educational Efforts• S. A. Cooke and P. Ohring

• Nick Walker’s Rotational Spectroscopy Wikipedia Page– https://en.wikipedia.org/wiki/Rotational_spectroscopy

• Many of you also had/have talks in this area today!

• A.J. Minei and S. A. CookeJournal of Spectroscopy, 2013, 698392, DOI: /10.1155/2013/698392

WH06, 68th ISMS, Columbus, OH

Tools We Use• Laboratory Analysis– Computers, Software Packages, Internet, Open Source Software

• Classroom– Computers, Software Packages, Internet, Open Source Software

• There is a big need here to integrate the tools we use in the Lab with the tools we use in the classroom!

Software Packages Used• Gaussian09®, SPFIT/SPCAT1, AABS2, LabViewTM

– Classroom Project with Gaussian09® (Graduates)– Group Meetings (Undergraduate Group) introducing

SPFIT/SPCAT with AABS as a front end– Classroom demonstration and ease of LabViewTM

operating a HP8340 MW Synthesizer (Mix)• Not Used: SpecFitter3, AUTOFIT4, PGOPHER5, JB956

1. H. M. Pickett. J. Mol. Spectrosc. 148 (1991) 371.2. Z. Kisiel, L. Pszczolkowski, I. R. Medvedev, M. Winnewisser, F. C. De Lucia, C. E. Herbst,

J. Mol. Spectrosc. 233 (2005) 231.3. S. A. Cooke and P. Ohring. Journal of Spectroscopy, 2013 (2013) 698392, DOI:

/10.1155/2013/698392 4. N. A. Seifert, I. A. Finneran, C. Perez, D. P. Zaleski, J. L. Neill, A. L. Steber, R. D. Suenram,

A. Lesarri, S. T. Shipman, and B. H. Pate5. Colin Western, doi: 10.5523/bris.huflggvpcuc1zvliqed497r26. Dave Plusquellic, http://www.nist.gov/pml/div686/molec-biophotonics/jb95.cfm

Gaussian09® Project• Thermodynamic calculations of

Complexes, Individual Molecules, etc.

• Success: Students start to connect principles of QM all the way to Thermodynamics

• Failure: Calculations under deadlines on the cluster are unreliable and students have a tough time learning inputs

SPFIT/SPCAT with AABS

• Successes: Students can pattern match easily and see the transition assignments in real time

• Problems: Need a good starting calculation and predetermined SPFIT files to be intuitive

LabViewTM

• Interfacing with instrumentation important part of spectroscopy/physical chemistry

• Learn small amount of coding with LabViewTM; Have published a paper with undergraduates who picked up LabViewTM quickly

• Advantages: very flexible and easy to pick up and use

• Disadvantages: Cost, if your school does not at least have an educational version, it is very expensive to purchase license

Teaching Spectroscopy to the Masses• Spectroscopy is a field that unites many areas– Chemistry, physics, mathematics, computer

science/programming, instrumentation, electrical engineering and vacuum technology.

• Want to be able to be able to teach multiple concepts (QM, Stat Mech, Thermodynamics)

• Needs to be easily attainable by students

Some (unfortunate) General Misconceptions• Spectroscopy is “hard”

– Ordiate.com ranks Mathematics, Electromagnetic Field Theory, Thermodynamics, and Quantum Physics as 10, 8, 2 and 1, respectively in ranking subject difficulty1

• Spectroscopy is only a characterization tool, not an analytical tool (FTIR, NMR, and UV-Vis)

• You have to be excellent at math to do spectroscopy

1. “Top 10 Most Difficult Subjects to Understand and Study” http://ordiate.com/misc/facts/top-10-most-difficult-subjects-to-understand-and-study/

Spectroscopy is “Hard”• NMR and FTIR disciplines have found a way to make

transitions easily understandable by pattern recognition. This is typically taught in Organic Chemistry

Picture from http://www.rsc.org/learn-chemistry/wiki/Introduction_to_NMR_spectroscopy

Picture from http://wwwchem.csustan.edu/Tutorials/INFRARED.HTM

ONLY a Characterization Tool• One setback of the “pattern-recognition” is

students do not get much exposure to transition assignment which is closely related to the physical interpretations of the spectra

• Recognizable patterns directly related to assignment exist!

• S. A. Cooke and P. Ohring • A.J. Minei and S. A. Cooke

Journal of Spectroscopy, 2013, 698392, DOI: /10.1155/2013/698392

WH06, 68th ISMS, Columbus, OH

Developing an Undergraduate Laboratory

• Laboratory sequence to consist of calculating a simple hydrocarbon for thermodynamics and frequency

• Will follow with bomb calorimetry experiments and FTIR of the species in question to understand concepts

• Possibly extend to heat capacity measurements on DSC for more insight

Acknowledgements• My FS 2014 Molecular and Solution

Thermodynamics Course Students!• Group Members• A.J. Minei and S. A. Cooke• You!!!