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1 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution.

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Presentation on theme: "1 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution."— Presentation transcript:

1 1 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. Mario E. Fajardo, C. Michael Lindsay AFRL/MNME, Energetic Materials Branch, Ordnance Division, U.S. Air Force Research Laboratory, 2306 Perimeter Road, Eglin AFB, FL 32542-5910. mario.fajardo@eglin.af.milmario.fajardo@eglin.af.mil & David T. Anderson Department of Chemistry, University of Wyoming, Laramie, WY 82071-3838. * Gas phase (HCl) 2 – “geared” internal rotation/tunneling. *“Broken-symmetry allowed” transitions in H 35 Cl-H 37 Cl. * High-res IR spectra of (HCl) 2 isotopomers in solid pH 2. * “Tunneling” splittings in H 35 Cl-H 37 Cl/pH 2 (± 0.002 cm -1 ). * CAVEAT! spectroscopic assignments incomplete, so conclusions in re tunneling still "tentative." HCl Dimer in Solid Parahydrogen Revisited

2 2 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. Gas Phase (HCl) 2 donor ( 2 ) acceptor ( 1 ) (HCl) 2 : nearly prolate symmetric top (  -1.0) donor ( 2 ) mode ||, a-type,  K a =0, acceptor ( 1 ) , b-type,  K a =±1 tunneling interconversion of HCl subunits; "geared" bending;  R ‡ HCl-HCl < 0.004Å

3 3 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. Broken-Symmetry Transitions M.D. Schuder, C.M. Lovejoy, R. Lascola, and D.J. Nesbitt, J. Chem. Phys. 99, 4346 (1993). +  +  2 + 2  15.5 cm -1 3.2 cm -1 H 35 Cl-H 35 Cl & H 37 Cl-H 37 Cl rigorous inversion symmetry +  - selection rules +  +  2 + 2  H 35 Cl-H 37 Cl & H 37 Cl-H 35 Cl no inversion symmetry new IR transitions;  12x weaker    

4 4 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. Low-lying (HCl) 2 States M.D. Schuder, C.M. Lovejoy, R. Lascola, and D.J. Nesbitt, J. Chem. Phys. 99, 4346 (1993).

5 5 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. HCl & (HCl) 2 in solid pH 2 3.8 Å gas phase HCl dimer  dimer is nearly perfect fit! pH 2 nearest neighbor spacing B pH2 (HCl)  0.93 B gas (HCl)  monomer is nearly free rotor* 3.8 Å Can A-axis rotation & internal dynamics survive immersion in solid pH 2 environment? * D.T. Anderson, R.J. Hinde, S. Tam and M.E. Fajardo, J. Chem. Phys. 116, 594 (2002).

6 6 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. Rapid vapor deposition of solid pH 2 M.E. Fajardo and S. Tam, J. Chem. Phys. 108, 4237 (1998). S. Tam and M.E. Fajardo, Rev. Sci. Instrum. 70, 1926 (1999). S. Tam and M.E. Fajardo, J. Low Temp. Phys. 122, 345 (2001). Deposition conditions: T conv = 15 K  100 ppm oH 2 T conv = 19 K  1000 ppm oH 2  n pH2 /  t = 200 mmol/hr  x/  t = 3.1 mm/hr T sub = 2.4 K  2.9 K T pH2  4.6 K Result: mixed fcc/hcp microstructure in as-deposited samples; can anneal to pure hcp.

7 7 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. Low Temperature Stick Spectrum M.D. Schuder, C.M. Lovejoy, R. Lascola, and D.J. Nesbitt, J. Chem. Phys. 99, 4346 (1993).

8 8 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. 88 ppm HCl/pH 2 (annealed) HCl/pH 2 0 =2876 cm -1 * M. Farnik, S. Davis, and D.J. Nesbitt, Faraday Disc. 118, 63 (2001). *

9 9 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. (HCl) 2 /pH 2

10 10 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. 2 + region (HCl) 2 /pH 2 broken symmetry 2 + ?!  natural abundance 37 Cl enriched 35 Cl enriched

11 11 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. Eglin AFB Experimental Setup

12 12 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. Polarization Dependence *  oH 2 - HCl complex  in-plane (HCl) 2 ||  out-of-plane (HCl) 2

13 13 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. H 35 Cl-H 37 Cl Tunneling Splittings (?) 2 + K=0  0 gas phasesolid pH 2 gas - pH 2 ip - oop H 35 Cl-H 35 Cl2857.235 2835.701  21.5340.630 2836.331 ||20.904 H 35 Cl-H 37 Cl2856.449 2835.153  21.2960.594 2835.747 ||20.702 H 37 Cl-H 37 Cl2855.106 2833.557  21.5490.638 2834.195 ||20.911 H 35 Cl-H 37 Cl2852.717 2832.902  19.8150.511 broken symmetry 2833.413 ||19.304 v 2 =1 H 35 Cl-H 37 Cl:  E gas = 3.7320(4) cm -1,  E ip = 2.250(1) cm -1,  E oop = 2.335(1) cm -1

14 14 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. 1 + region (HCl) 2 /pH 2 natural abundance 37 Cl enriched 35 Cl enriched broken symmetry 1 + ?! 

15 15 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. Unassigned Hot Bands

16 16 62nd Ohio State University International Symposium on Molecular Spectroscopy, Talk TJ06, 19 June 2007, Columbus, OH. Approved for Public Release; Distribution Unlimited. AAC/PA 06-07-07-440. Summary * Observed several rovibrational transitions of (HCl) 2 isotopologes in solid pH 2 ; assignments incomplete. * New polarization measurements show that ubiquitous  0.5 cm -1 splitting in 2 + region arises from in-plane (ip) and out-of-plane (oop) HCl dimers in hcp solid. * Assignment of 2 + region consistent with observation of broken symmetry transition of mixed H 35 Cl-H 37 Cl dimer. * Assignment implies tunneling splittings for v 2 =1 of H 35 Cl-H 37 Cl:  E ip = 2.250(1) cm -1,  E oop = 2.335(1) cm -1. * Assignment of weak hot-bands underway.

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