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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.

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Presentation on theme: "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."— Presentation transcript:

1 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 40506-0055

2  Pulsed Discharge Jet Apparatus Precursor & Argon

3 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: ???

4 Discharge Circuit * + ˉ

5 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)

6 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. ~ ~ ~ ~ ~ ~

7 LIF Spectrum of CS 2 +

8 Fermi Resonance in the CS 2 + LIF Spectrum

9 Br High-Resolution LIF Spectrum

10 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" = 1.5554(10) r' = 1.6172(12)

11 CS 2 + Emission Spectra

12 Major Fitted Constants Parameter XA ExperimentAb InitioExperimentAb Initio 11 655.0(12)---582.00(47)576.8 22 355.41(67)345.4303.07(44)297.0  -0.1719(24)-0.17820.1221(57)0.251 A-467.00(48)-446-177.0(97)-173.6 W1W1 18.778(76)15.803(39)--- W2W2 1.07(31)--- rms 1.620.56 ~ ~

13 Comparison of CS 2 + and BS 2 Parameter XA CS 2 + BS 2 CS 2 + BS 2 11 655.0(12)544.58582.00(47)512.71 22 355.41(67)284.00303.07(44)309.49  -0.1719(24)-0.21190.1221(57)0.0143 A-467.00(48)-414.43-177.0(97)-259.47 W1W1 18.778(76)19.21315.803(39)14.119 W2W2 1.07(31)0.950--- rms 1.622.150.560.49 ~ ~

14 Ground State Energy Levels

15 Excited State Energy Levels

16 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. ~

17  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.

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