LASER SPECTROSCOPY AND DYNAMICS OF THE JET-COOLED AsH2 FREE RADICAL

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LASER SPECTROSCOPY AND DYNAMICS OF THE JET-COOLED AsH2 FREE RADICAL Sheng-Gui He & Dennis J. Clouthier Department of Chemistry University of Kentucky Lexington, KY 40506-0055 AND MORE…

AsH2 : A GaAs CVD Intermediate HEAT Atoms on a GaAs surface visualized by scanning tunneling microscopy www.haveford.chem/105/GaAs.jpg

Background AsH2 high resolution electronic spectrum studied by flash photolysis (Dixon, 1968) AsH2 emission observed in 193 nm photolysis of AsH3 (Kong, 1986) Microwave studies of AsH2 and AsD2 (Saito, 1998) Very complete set of ground state constants from far-IR LMR (Evenson, 2000) No LIF or emission spectra of jet-cooled AsH2

Pulsed Discharge Jet Apparatus AsH3 & Argon 

AsH2 0−0 Band

AsH2 0−0 Band Spin & Hyperfine Structure

SRL Emission Spectrum 110(F2) 220 000

Molecular Structures ~ …(9a1)1 (4b1)2 A 2A1 4b1 (HOMO) ~ …(9a1)2 (4b1)1 X 2B1 9a1 (SHOMO)

AsH2 Parameters “Pure precession” εaa = 4Aζ4p 9a1 = 10.5% As 4s ΔE Parameter (cm-1) Ground State Excited State ω10 2096.5(9) 2112.7(1) ω20 984.4(6) 852.2(2) εaa -1.105 [-1.11] 4.718 [4.28] aF(As) 0.00193 0.0512(14) “Pure precession” εaa = 4Aζ4p 9a1 = 10.5% As 4s ΔE 4b1 (HOMO) 9a1 (SHOMO)

Fluorescence Lifetimes

Predissociation Process AsH2 As (4Su) + H2 (1Sg+) As (4Su) + 2H AsH (X 3S-) + H ~ X 2B1 a 4A2 A 2A1 J. Chem. Phys. 126, 154312 (2007)

A New Spectrum

Simulation of High-Resolution Spectrum

H2AsO: A New Free Radical

Ground State Vibrations n2 sym. AsH bend Expt: 948 cm-1 Calc: 974 cm-1 n3 As-O stretch Expt: 841 cm-1 Calc: 841 cm-1 n4 AsH wag Expt: 518 cm-1 Calc: 541 cm-1 Calc. = B3LYP/aug-cc-pvtz

H2AsO Electronic States ~ T0 = 19616 cm-1 B2A' …(π)1 (n)2 (π*)2 ~ T0 = 5400 cm-1 A2A" …(π)2 (n)1 (π*)2 (Ab initio) ~ T0 = 0.0 cm-1 X 2A' …(π)2 (n)2 (π*)1

Comparisons of H2XO Radicals Phosphoryl radicals: nonplanar, reactive, polymer chem. Nitrosyl radicals: planar, spin trap, R2NO stable Arsenyl radicals: nonplanar, reactive?

LIF spectrum of jet-cooled AsH2 observed. AsH2 molecular structures determined. Excited state fluorescence lifetimes measured. Predissociation mechanism proposed. Identification of the spectrum of the AsH2O free radical.