Spectral taxonomy: A semi-automated combination of chirped ...
A SEMI-AUTOMATED COMBINATION OF CHIRPED-PULSE AND CAVITY FOURIER TRANSFORM MICROWAVE SPECTROSCOPY Kyle N. Crabtree, Department of Chemistry, The University of California, Davis Marie-Aline Martin-Drumel and Michael C. McCarthy, Harvard-Smithsonian Center for Astrophysics Sydney A. Gaster, Taylor M. Hall, Deondre L. Parks, and Gordon G. Brown, Coker College Microwave spectroscopy at the CfA and Coker Center for Astrophysics Microwave spectroscopy of reactive molecules: astrochemistry, atmospheric chemistry, and exotic species Coker Microwave spectroscopy of stable molecules and complexes. Training undergraduate students. Analysis and Assignment of Microwave Spectra
At research institutions: a bottleneck in experimental process At teaching institutions: a challenge for undergraduate students Two approaches to simplify analysis and assignment: Computational Autofit Steve Shipman (NCF) and Brooks Pate (UVA)
Evolutionary Algorithm Leo Meerts (Radboud University) Experimental Semi-automated Combination of CP-FTMW and c-FTMW spectroscopies (this talk) Spectral taxonomy CP-FTMW Kyle Crabtree RE03 2014 Simple Test Case 3,4-difluorobenzaldehyde cis-3,4-dFB TOT = 3.3 D trans-3,4-dFB TOT = 0.6 D How far in experiment can we get without thinking???
Semi-Automated Combination of Cavity and CP-FTMW Spectroscopy Measure CP-FTMW spectrum (8 18 GHz) Deep averaging (> 1M shots) Use cavity-FTMW spectroscopy to aid analysis Check lines at various attenuations High-resolution measurement Information regarding dipole moment of conformer
Double-resonance experiments Discover connectivity of transitions Aid in assignment of quantum numbers CP-FTMW spectrometer 0.5-10.5 GHz; 4 msec duration 24 GS/s AWG 10 pulses; D 20 ms t=0 LP Filter t 250 ms
18.5-8.5 GHz Step Atten +30 dB 0-70 dB 10 MHz Rb Standard 18.99 GHz PLDRO Data Data Validity Validity Monitor Monitor +38 dB 20 GHz, 50 GS/s scope
x 100 CP-FTMW Spectrum 9.2 million averages (approx. 50 hours) 3,4-dFB x 100 18 O Automated analysis with cavity Batch file check 706 lines at 2 different attenuations Automated analysis with cavity
Import list of frequencies from CP spectrum Automatically tune cavity to each frequency Integrate for a duration based on CP intensity Fit cavity data to frequency Re-measure under different conditions (e.g. attenuation,
etc.) cavity-FTMW Batch file output MW-MW Double Resonance Picked the 119 most intense lines in spectrum Created batch file to measure DR linkages between all possible combinations ~12 hours measurement time MW-MW Double Resonance MW-MW Double Resonance
MW-MW Double Resonance No DR MW-MW Double Resonance Link! MW-MW Double Resonance Output file Quickly find linkages between transitions Analyzing DR - connectivity low level (6_311+g(d,p)) ab initio calculation
selected 32 most intense transitions color coded connected transitions DR - connectivity Assigned lines based on connectivity Ran a few assignments in SPFIT cis-dFB spectrum fit! trans-dFB assignment
Subtracted all cis-dFB lines from spectrum Picked the 45 most intense lines remaining Performed double-resonance batch on the trans lines Found links and assigned spectrum Spectroscopic Parameters - dFB Rotational Parameters A (MHz) B (MHz) C (MHz) J (kHz)J (kHz) J (kHz)JK (kHz) J (kHz)K (kHz) J (kHz)J (kHz) 28 cis Species B3LYP/ Experiment 6311+ al
2-Fluoropyridine CO2 complex 2-Fluoropyridine CO2 complex Rotational Parameters Species B3LYP/ 6311+ +g(d,p) A (MHz) 2309.0236 B (MHz) C (MHz) J (kHz)J (kHz) J (kHz)JK (kHz) J (kHz)K (kHz) 781.34093 583.79396
-0.0004228 -0.001010 0.0004937 0.000104791 70 -0.00122476 -6.76012 J (kHz)J (kHz) J (kHz)K (kHz) 3/2 aa (MHz) bb cc (MHz) N OMC (MHz) Inertial Defect (amu*A2) 32 Experiment al 2330.7001(
c-FTMW Spectroscopy Software upgrades Search for isotopologues of trans-dFB and 2-Fpyr-CO2 Fully automate transition from CP-FTMW to c-FTMW experiments Algorithm for translating DR data into spectral assignments Coker College Spectroscopy Group
Implement c-FTMW spectroscopy to complement CPFTMW spectroscopy Thanks Mike McCarthy Laboratory Marie-Aline Martin-Drumel Carrie Womack Paul Antonucci Coker students Sydney A. Gaster Taylor M. Hall Deondre L. Parks
Structural Parameters cis-dFB Atoms Bonde d Bond Length (Experimental ) B3LYP/ 6311+ +g(d,p) C1-C2 1.3458 1.3971 C2-C3 1.2596
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