ROTATIONAL AND RENNER-TELLER ANALYSES OF THE GROUND AND EXCITED STATE LEVELS OF THE JET-COOLED CS 2 ION Dennis J. Clouthier & Sheng-Gui He Department of.

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ROTATIONAL AND RENNER-TELLER ANALYSES OF THE GROUND AND EXCITED STATE LEVELS OF THE JET-COOLED CS 2 ION Dennis J. Clouthier & Sheng-Gui He Department of Chemistry University of Kentucky Lexington, KY

 Pulsed Discharge Jet Apparatus Precursor & Argon

Discharge Jet Spectroscopy Molecules: SiH 2, SiF 2, SiCl 2, HSiF, HSiCl, HSiBr, HSiI, H 2 C=Si GeH 2, GeF 2, GeCl 2, HGeCl, HGeBr, HGeI, H 2 C=Ge Free Radicals: SiCH, SiCCl, GeCH, Ge 2, FS 2, HPCl, HPBr, BS 2 BF 2, BCl 2, HBF, HBCl, HBBr, HCCS, HCCSe Ions: ???

Discharge Circuit * + ˉ

Jet-Cooled Ions Detected by LIF Cations CO 2 +, N 2 O +, C 6 F 6 +, HCP +, CS 2 + Anions SCCS ˉ S 2 ˉ ? M. Nakajima, Y. Yoneda, Y. Sumiyoshi, T. Nagata, and Y. Endo, J. Chem. Phys. 119, 7805 (2003)

CS 2 + History  Low resolution emission spectra (Barrow, 1950)  B-X high resolution emission spectra (Callomon, 1958)  A-X medium resolution emission spectra (Balfour, 1976)  Matrix studies of LIF and emission spectra (Bondybey, 1980)  Photoelectron spectra of X and A state vibronic levels (Ng, 1997, 2001)  No LIF or emission spectra of jet-cooled CS 2 + or Renner- Teller fit. ~ ~ ~ ~ ~ ~

LIF Spectrum of CS 2 +

Fermi Resonance in the CS 2 + LIF Spectrum

Br High-Resolution LIF Spectrum

CS 2 + MO’s and Structures 2u2u 2g2g …(2  u ) 4 (2  g ) 3 X 2  g ~ …(2  u ) 3 (2  g ) 4 A 2  u ~ r" = (10) r' = (12)

CS 2 + Emission Spectra

Major Fitted Constants Parameter XA ExperimentAb InitioExperimentAb Initio 1 (12) (47)576.8 2 (67) (44)297.0  (24) (57)0.251 A (48) (97) W1W (76)15.803(39)--- W2W2 1.07(31)--- rms ~ ~

Comparison of CS 2 + and BS 2 Parameter XA CS 2 + BS 2 CS 2 + BS 2 1 (12) (47) 2 (67) (44)  (24) (57) A (48) (97) W1W (76) (39) W2W2 1.07(31) rms ~ ~

Ground State Energy Levels

Excited State Energy Levels

PFI-PE Spectra  J. Liu et al., J. Phys. Chem. A, 105, 2183 (2001) measured extensive PFI-PE spectra of CS 2  CS 2 + (A 2  u ) at ±4 cm -1 resolution.  Spectra assigned based on ab initio potential.  We have reanalyzed spectrum using our assignments.  Fit 45 energy levels to rms of 2.17 cm -1.  Derived constants in good agreement with more precise LIF constants. ~

 Ground and excited state molecular structures.  Renner-Teller analysis for both states.  Spin-orbit splittings accurately determined.  Fermi resonances treated quantitatively in both states.  PFI-PE data fitted.