Spectroscopy of the Low- Energy States of BaO + Joshua H. Bartlett, Robert A. VanGundy, Michael C. Heaven 70 th International Symposium on Molecular Spectroscopy.

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Presentation transcript:

Spectroscopy of the Low- Energy States of BaO + Joshua H. Bartlett, Robert A. VanGundy, Michael C. Heaven 70 th International Symposium on Molecular Spectroscopy June 26 th, 2015

Overview Background Experimental Set-up Previous research 69 th ISMS Presentation RH05 Study Completion

Motivation Theoretical studies: Ground state switch in Alkaline Earth Oxide ions Laser Cooling and Ion Trapping: Analogous to Alkali metals Can be manipulated using external fields Lack of spectroscopic data for BaO + Benchmark calculations Refining the Ionization Potential

Conditions and Methods Laser Ablation of a pure barium rod Supersonic Expansion Carrier gas 1% O 2 in He Lambda Physik: Scan Mate Pro 0.15cm -1 linewidth, 10ns pulse Continuum: ND cm -1 linewidth, 10ns pulse Laser Induced Fluorescence(LIF), Resonantly Enhanced Multiphoton Ionization(REMPI), Zero Kinetic Energy Photoelectron Spectroscopy(ZEKE)

Experimental Schematic PMT Drift Tube Gas in: 0.5-2% O 2 in He Microchannel Plate Detectors Ablation Laser First Laser Chamber 1: ~5x10 -6 torr Chamber 2: ~1x10 -8 torr Second Laser Skimmer Charged Plates

PFI-ZEKE Electron Spectroscopy *

Previous Work Previously reported 1 BaO transitions used A 1 ∑ + -X 1 ∑ + v’=5-8 Photoelectron spectroscopy 2 : ionization potential 6.46(7) eV 1 (52,103 ± 565 cm -1 ) RH05, 69 th ISMS Using Zero Kinetic Energy Electron Spectroscopy (ZEKE) BaO at 54984(1) cm -1 using v’=6 of BaO A-X BaO at 55513(1) cm -1 1.H. Li, C. Focsa, B. Pinchemel, R. J. Le Roy, and P. F. Bernath, J. Chem. Phys. 113, 3026 (2000). 2.J. M. Dyke, M. Feher, B. W. J. Gravenor, and A. Morris, J. Phys. Chem. 91, 4476 (1987).

BaO + Origin Band

New Results From BaO A-X v’=8 BaO + X,v + =0-4 X 2 ∑ + BaO + A 3/2 and A 1/2 v + =0-2 A 2 ∏ Further Investigation of BaO Complex PFI-ZEKE spectrum Two-dimensional approach

Select bands of BaO +

137,136,135,134 BaO R bandheads Fluorescence BaO A-X 8-0 by LIF T rot =15K P8 P4 R bandhead 138 BaO

PFI-ZEKE using A-X 8-0 band 34352cm cm -1 Second Photon Energy /cm -1

Feature at 34352cm -1 Intermediate Laser Energy /cm -1

Feature at 34344cm -1 Intermediate Laser Energy /cm -1

PFI-ZEKE using A-X 8-0 band Second Photon Energy /cm -1 J ’ -J +

BaO + A 2 ∏ 3/2 v + =0 Energy Relative to BaO + X 2 ∑ + v + = 0

Constants Experimental constants for BaO + in cm -1 BaO + T0T0 ωeωe ωeχeωeχe B0+B0+ X2∑+X2∑ (24)1.8(4)0.281 A 2 ∏ 3/2 1482(2)506(4)- A 2 ∏ 1/2 1696(2)506(4)- X2∑+X2∑+ B0+B0+ ωeωe ωeχeωeχe MRCI+Q/SO( I) MRCI+Q/SO( II) CCSD(T) DFT/B3LYP A2∏A2∏T0T0 ωeωe ωeχeωeχe MRCI+Q/SO(I ) Ω 3/ MRCI+Q/SO(I ) Ω 1/ MRCI+Q/SO(I I) Ω 3/ MRCI+Q/SO(I I) Ω 1/ CCSD(T) DFT/B3LYP Calculated constants for BaO + in cm -1 MRCI(1) used Roos ANO for Ba and O, MRCI(2) used Roos ANO for O, ECP46MWB for Ba

Project Conclusion Established Ionization potential with low error (3) eV (54944(3) cm -1 ) Observed BaO + Transitions X 2 ∑ + v = 0-5 A 2 ∏ 3/2-1/2 v = 0-2 Identified high J contributions to BaO X v=0 Next Step BaCl/BaCl + ✔ CaO/CaO +

Acknowledgements Joshua Bartlett Dr. Michael Heaven The Heaven Group Dr. Adrian Gardner Dr. Jacob Stewart Dr. Jiande Han Kyle Mascaritolo Michael Sullivan Amanda Dermer NSF Thank you very much!