Photoelectron spectrum of sulphur trioxide

Alderdice, David S.; Dixon, Ronald

doi:10.1039/f29767200372

Cited by 11 publications

(11 citation statements)

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“…Several attempts were made to minimize the intensities of CO 2 or N 2 by lowering the reaction temperature but failed in the appearance of unreacted ClNO in PE spectrum. 13 On the whole, there are six distinct bands (I-VI) for ONNCO. The experimental and calculated vertical ionization energies using the ROVGF/6-311++G(3d) method (for both trans and cis isomers) are listed in Table 1.…”

Section: Resultsmentioning

confidence: 99%

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Nitrosyl Isocyanate (ONNCO): Gas-Phase Generation and a HeI Photoelectron Spectroscopy Study

Zeng

Sun

et al. 2005

Inorg. Chem.

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The nitrosyl isocyanate (ONNCO) has been generated from a heterogeneous reaction of gaseous nitrosyl chloride with silver isocyanate and studied for the first time in the gas phase. This structurally and energetically novel transient specimen is characterized by HeI photoelectron spectroscopy combined with DFT calculations. Both the calculations and the spectroscopic results suggest that the molecule adopts an open-chain trans structure. The observed decomposition products indicate the formation of ONNCO and further confirm the previously reported decomposition pathway.

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Section: Resultsmentioning

confidence: 99%

“…ClNO was prepared as reported, 12 and its PE spectra was checked to be the same with the literature. 13 An attempt to isolate nitrosyl isocyanate by dropping liquid ClNO over AgOCN at -45 °C resulted in a fierce explosion.…”

Section: Methodsmentioning

confidence: 99%

Nitrosyl Isocyanate (ONNCO): Gas-Phase Generation and a HeI Photoelectron Spectroscopy Study

Zeng

Sun

et al. 2005

Inorg. Chem.

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“…(2) the SO 3 co-product [AIE of 12.81 eV (29)] can be directly observed. To within the experimental uncertainty, SO 3 is formed with a rise time that correlates with the decay time of the CI (figs.…”

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confidence: 99%

Direct Measurements of Conformer-Dependent Reactivity of the Criegee Intermediate CH ₃ CHOO

Taatjes

Welz

Eskola

et al. 2013

Science

412

589

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Although carbonyl oxides, "Criegee intermediates," have long been implicated in tropospheric oxidation, there have been few direct measurements of their kinetics, and only for the simplest compound in the class, CH2OO. Here, we report production and reaction kinetics of the next larger Criegee intermediate, CH3CHOO. Moreover, we independently probed the two distinct CH3CHOO conformers, syn- and anti-, both of which react readily with SO2 and with NO2. We demonstrate that anti-CH3CHOO is substantially more reactive toward water and SO2 than is syn-CH3CHOO. Reaction with water may dominate tropospheric removal of Criegee intermediates and determine their atmospheric concentration. An upper limit is obtained for the reaction of syn-CH3CHOO with water, and the rate constant for reaction of anti-CH3CHOO with water is measured as 1.0 × 10(-14) ± 0.4 × 10(-14) centimeter(3) second(-1).

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“…This value of the EA is not considered to be very accurate except by accident, because of the deficiency in the basis mentioned above. 3. CONCLUSIONS The assignment of the PES of SO 3 has been very controversial.…”

Section: Photoelectron Spectrum O[ Somentioning

confidence: 97%

“…Mines and Thomas arrived at the assignment le", 3e', la~', 2e' [2]. Alderdice and Dixon, in addition to analysing the vibrational structure, performed CNDO calculations with geometry variation and suggested still another ordering of the IP's: la2', 3e'+ le", la2" , 2e' [3]. The second band was assumed to arise from two ionization processes.…”

Section: Introductionmentioning

confidence: 99%

On the controversial assignment of the photoelectron spectrum of SO₃

1977

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The ionization potentials of SO3 are calculated by a many-body Green's function method which includes the effects of electronic reorganization and correlation. A definitive assignment of the photoelectron spectrum of SO3 is given. The ordering of the ionization potentials is (with increasing energy): la2", le"(zr), 3e', 2e'+ la2"(rr), 2a(. Two ionization processes give rise to the fourth band. A tentative value for the vertical electron affinity of SOs is given : 0"8 eV. I. INTRODUCTIONThe assignment of the Hel photoelectron spectrum (PES) of SO s has been very controversial over the past few years. Four investigations were published, but only two agree in their results. The interpretations do not only differ in a few points, but there appears to be a complete lack of agreement in practically every point. Since the SO s molecule has Dab symmetry in its ground state, only one totally symmetric normal mode (S-O stretching) exists and is expected to be excited upon ionization of the molecule. But already a superficial look at the published spectra [1-4] makes it clear that the very complex structure of the bands cannot be explained in such a simple way. Non-totally symmetric, and in particular degenerate vibrations, seem to be strongly excited in both degenerate and non-degenerate states of the ion. The information supplied by the complex vibrational structure formed the basis for assigning the spectrum. However, no agreement could be reached. Features in the spectrum were interpreted as being due to overlapping bands or to the ]ahn-Teller effect, others were attributed to the ]ahn-Teller effect or to hot bands.It appears that in particular the ]ahn-Teller effect caused more confusion than it helped to assign the PES.Dekock and Lloyd were the first to publish a low resolution PES of SO a which was assigned by comparison with the PES of BFa and based on ab {nit{o calculations [I]. The bands were assigned (with increasing ionization potential

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Photoelectron spectrum of sulphur trioxide

Cited by 11 publications

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Nitrosyl Isocyanate (ONNCO): Gas-Phase Generation and a HeI Photoelectron Spectroscopy Study

Nitrosyl Isocyanate (ONNCO): Gas-Phase Generation and a HeI Photoelectron Spectroscopy Study

Direct Measurements of Conformer-Dependent Reactivity of the Criegee Intermediate CH ₃ CHOO

On the controversial assignment of the photoelectron spectrum of SO₃

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Photoelectron spectrum of sulphur trioxide

Cited by 11 publications

References 0 publications

Nitrosyl Isocyanate (ONNCO): Gas-Phase Generation and a HeI Photoelectron Spectroscopy Study

Nitrosyl Isocyanate (ONNCO): Gas-Phase Generation and a HeI Photoelectron Spectroscopy Study

Direct Measurements of Conformer-Dependent Reactivity of the Criegee Intermediate CH 3 CHOO

On the controversial assignment of the photoelectron spectrum of SO3

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Direct Measurements of Conformer-Dependent Reactivity of the Criegee Intermediate CH ₃ CHOO

On the controversial assignment of the photoelectron spectrum of SO₃