Laboratory of Millimetre-wave Spectroscopy of Bologna The ROTATIONAL SPECTRUM of HDO : ACCURATE SPECTROSCOPIC and HYPERFINE PARAMETERS G. Cazzoli*, V.

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Presentation transcript:

Laboratory of Millimetre-wave Spectroscopy of Bologna The ROTATIONAL SPECTRUM of HDO : ACCURATE SPECTROSCOPIC and HYPERFINE PARAMETERS G. Cazzoli*, V. Lattanzi*, C. Puzzarini*, J. Gauss # *Dip. Chimica “Giacomo Ciamician” Università di Bologna # # Institut für Physikalische Chemie, Universität Mainz 69th Meeting - June 16-20, 2014 Champaign-Urbana, Illinois

69th Meeting - June 16-20, 2014 Champaign-Urbana, Illinois

69th Meeting - June 16-20, 2014 Champaign-Urbana, Illinois

Submitted ABSTRACT

Laboratory of Millimetre-wave Spectroscopy of Bologna Working frequency range: 65 GHz – 1.6 THz

Laboratory of Millimetre-wave Spectroscopy of Bologna Measurements: Lamb-dip technique using free-space cell G. Cazzoli & L. Dore, J. Mol. Spectrosc. 143, 231 (1990)

Laboratory of Millimetre-wave Spectroscopy of Bologna H 2 S: J = 8 6,3 – 8 5,4 > 4 MHz Lamb-dip in the THz

Laboratory of Millimetre-wave Spectroscopy of Bologna H 2 S: J = 8 6,3 – 8 5,4 ~100 kHz Cazzoli & Puzzarini, J. Phys. Chem. A 117, (2013)

Laboratory of Millimetre-wave Spectroscopy of Bologna D 2 O: J = 3 2,2 – 3 1,3 50 kHz F = F = F = 5 - 5

69th Meeting - June 16-20, 2014 Champaign-Urbana, Illinois

NO hyperfine structure

Hyperfine structure due to D

Hyperfine structure: effect of H

Hyperfine structure: inclusion of spin-spin coupling

Experiment

Calc: full HFS ? ?

Experiment Calc: “real” + “ghost”

Results ParameterEXPAB INITIO Χ aa (D) / MHz0.2772(12)0.281 Χ bb (D) / MHz (38) Χ cc (D) / MHz (38) C aa (D) / kHz -1.19(18) C bb (D) / kHz-4.63(20) C cc (D) / kHz-3.78(16)-3.48 C aa (H) / kHz-57.95( 40) C bb (H) / kHz-9.59(37)-8.52 C cc (H) / kHz ( 57) S aa (H-D) / kHz-8.33(59)-8.40 Level of Theory Geometry Geometry: semi-exp r e Equilibrium Equilibrium: all-CCSD(T)/aug-cc-pCV6Z Vibrational Correction Vibrational Correction: all-CCSD(T)/aug-cc-pCV5Z

Results ParameterEXPAB INITIO Χ aa (D) / MHz0.2772(12)0.281 Χ bb (D) / MHz (38) Χ cc (D) / MHz (38) C aa (D) / kHz -1.19(18) C bb (D) / kHz-4.63(20) C cc (D) / kHz-3.78(16)-3.48 C aa (H) / kHz-57.95( 40) C bb (H) / kHz-9.59(37)-8.52 C cc (H) / kHz ( 57) S aa (H-D) / kHz-8.33(59)-8.40

Hyperfine structure only due to D with SR of D without SR of D

Hyperfine structure only due to D ~ 4 kHz

Other Results Spectroscopic Parameters Rotational Constants Rotational Constants: Uncert. = 4-10 kHz Centrifugal Distortion Const. Centrifugal Distortion Const.: up to octics (a few decics)

Future Work 500 – 1600 GHz Lamb-dip Measurements up to 1.2 THz (strong lines) Improved Doppler-limited Measurements: up to 1.6 THz (weak lines)

Laboratory of Millimetre-wave Spectroscopy of Bologna THANK YOU For YOUR ATTENTION THANKS $$$$$$: MIUR & University of Bologna