High-temperature photoelectron spectroscopy. A study of niobium monoxide and tantalum monoxide

Dyke, John M.; Ellis, Andrew M.; Fehér, Miklós; Morris, Alan; Paul, A. J.; Stevens, Julian C. H.

doi:10.1039/f29878301555

Cited by 55 publications

(48 citation statements)

References 4 publications

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“…Also these calculations resulted in a good agreement with the experimental observations. The calculations also predict three hitherto unobserved low-lying states: 4 P and X 4 S 0 states. In the present work, we present an analysis of the doublet manifold of NbO, together with new ab initio The NbO radical has been studied extensively in the past calculations, where spin-orbit effects have been explicitly using various experimental techniques (1,2,(5)(6)(7)(8).…”

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confidence: 90%

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Spectroscopy of NbO: Characterization of the Doublet Manifold

Launila

Schimmelpfennig

Fagerli

et al. 1997

Journal of Molecular Spectroscopy

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confidence: 90%

“…Rotational analyses of the doublet bands have been performed. Most of the excited doublet states lie only slightly above or below the well-known B 4 P state. The density of states is fairly high immediately above B 4 P, and characterizations of some of the states in this region involve difficulties.…”

mentioning

confidence: 96%

Spectroscopy of NbO: Characterization of the Doublet Manifold

Launila

Schimmelpfennig

Fagerli

et al. 1997

Journal of Molecular Spectroscopy

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“…Using the procedure outlined previously, 31 the relative intensity of the vibrational components in the first two bands of BrO was used to estimate the change in equilibrium bond length on ionization. The method involved assuming that each state was well represented by a Morse potential, which is determined by values of e , e x e , and r e .…”

Section: A the Br¿o 3 Reaction Studied By Pesmentioning

confidence: 99%

A study of the BrO and BrO2 radicals with vacuum ultraviolet photoelectron spectroscopy

Dyke

Gamblin

Hooper

et al. 2000

The Journal of Chemical Physics

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The BrO radical, prepared by the BrϩO 3 reaction, has been investigated by ultraviolet photoelectron spectroscopy. Two vibrationally resolved bands were observed corresponding to the ionizations BrO ϩ (X 3 ⌺ Ϫ )←BrO(X 2 ⌸) and BrO ϩ (a 1 ⌬)←BrO(X 2 ⌸). These assignments are supported by the results of complete active space self-consistent field/multireference configuration interaction ͑CASSCF/MRCI͒ calculations performed as part of this work. The adiabatic ionization energies of these bands were measured as (10.46Ϯ0.02) and (11.21Ϯ0.02)eV, respectively. Measurement of the vibrational separations in these bands led to estimates of the vibrational constants in the ionic states of (840Ϯ30) cm Ϫ1 and (880Ϯ30) cm Ϫ1 , and Franck-Condon simulations of the vibrational envelopes gave values of the ionic state bond lengths of (1.635Ϯ0.005) and (1.641Ϯ0.005) Å for the X 3 ⌺ Ϫ and a 1 ⌬ states of BrO ϩ , respectively. The OϩBr 2 reaction was found to give a band at (10.26Ϯ0.02) eV associated with a reaction product. Comparison of the results obtained for the BrϩO 3 reaction showed that it could not be assigned to ionization of BrO. Calculations of the first adiabatic ionization energies and Franck-Condon simulations of the vibrational envelopes of the first photoelectron bands of BrO 2 and Br 2 O and their isomers demonstrated that this band corresponds to the first ionization of OBrO, the BrO 2 ϩ (X 1 A 1 )←BrO 2 (X 2 B 1 ) ionization. FranckCondon simulations were performed with the experimental geometry of BrO 2 (X 2 B 1 ) but with different cationic state geometries. The simulated envelope which most closely matched the experimental envelope gave geometrical parameters of r e ϭ1.6135 Å and ЄOBrOϭ117.5°for the ionic state.

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“…It has been observed to occur in metal-plus-oxidant reactions and hydrocarbon-oxygen reactions in flames. [1][2][3][4] The simplest case is the reaction between a metal, M, and an oxygen atom, O, to give MO ϩ plus an electron. The reaction is exothermic, and can therefore be observed experimentally, if the dissociation energy of the metal oxide produced is greater than the adiabatic ionization energy of the neutral metal oxide.…”

Section: Introductionmentioning

confidence: 99%

The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study

Paulovič¹,

Gagliardi²,

Dyke³

et al. 2004

The Journal of Chemical Physics

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The SmϩO chemiionization reaction has been investigated theoretically using a method that allows for correlation and relativistic effects. Potential energy curves have been calculated for several electronic states of SmO and SmO ϩ . Comparison with available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemiionization reaction SmϩO is proposed. The importance of spin-orbit coupling in the excited states of SmO, in allowing this chemiionization reaction to take place, has been revealed by these calculations. This paper shows the metal-plus-oxidant chemiionization reaction.

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High-temperature photoelectron spectroscopy. A study of niobium monoxide and tantalum monoxide

Cited by 55 publications

References 4 publications

Spectroscopy of NbO: Characterization of the Doublet Manifold

Spectroscopy of NbO: Characterization of the Doublet Manifold

A study of the BrO and BrO2 radicals with vacuum ultraviolet photoelectron spectroscopy

The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study

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