Application of the statistical theory of mass spectra to the decomposition of C2H6+ and C2D6+

Prášil, Z.; Forst, Wendell

doi:10.1021/j100869a006

Cited by 38 publications

(8 citation statements)

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“…However, even in this case the formation of H, C-CH + is not insignificant. Prasil and Forst,4' who calculated the breakdown diagram for C,H,+, noted that "...without postulating the existence of the structure CH, CH + it would have been quite impossible to fit the observed abundance of C, H,f ." 6.…”

Section: Sih$ and Sih$mentioning

confidence: 99%

Photoionization mass spectrometric study of Si2H6

Ruščić

Berkowitz

1991

The Journal of Chemical Physics

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The adiabatic I.P. of Si2H6 obtained by a photoionization mass spectrometric study at two temperatures is 9.74±0.02 eV. The first fragment, Si2H+4, initially appears with a shallow slope at ≤10.04±0.02 eV, and with a much steeper slope at ≤10.81±0.02 eV. It is argued that the initial onset corresponds to formation of H2SiSiH+2, while the steeper onset is attributed to formation of H3SiSiH+. The second fragment, Si2H5, has an appearance potential of ≤11.59±0.02 eV (11.41±0.03 is a probable value). Successive decomposition leads to Si2H+2 (from Si2H+4 ) and Si2H+3 (from Si2H+5 ). The photoion yield curve for Si2H+3 also displays shallow and steep onsets. Upper limits for the appearance potentials can be readily extracted, but the true thermochemical onsets are less well defined. Heats of formation (or upper limits) are presented for each of these species. For Si2H+6, Si2H+5, and Si2H+4, the experimental values are in good agreement with recent ab initio calculations. For the daughter species, the experimental values exceed the calculated ones, as expected.

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Section: Sih$ and Sih$mentioning

confidence: 99%

Photoionization mass spectrometric study of Si2H6

Ruščić

Berkowitz

1991

The Journal of Chemical Physics

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“…Stockbauer [3] was the first to apply the threshold photoelectron-photoion coincidence (TPEPICO) technique to the study of such fragmentation processes, in connection with the theoretical RRKM studies of Prasil and Forst [4]. Among the first photoelectron studies, are the work of Potts et al [5], Joboury et al [6], Beran et al [7], Rabalais and Katrib [8] and as a part of a comprehensive of the photoelectron spectra of organic molecules [9].…”

Section: Introductionmentioning

confidence: 99%

“…The first theoretical efforts aimed at elucidating the electronic structure of the ground state of the cation [21], thus affording an interpretation of the measured photoelectron spectra (PES), whereas RRKM calculations [4,22] assisted the experimental investigation of the dissociative ionization of ethane. Theoretical photoionization studies have been restricted to the study of Farren et al [23], where valence-and corephotoionization cross sections of C 2 H 2 , C 2 H 4 , and C 2 H 6 were calculated for resonant channels, employing a staticexchange approximation in the framework of a L 2 FeshbachFano analysis.…”

Section: Introductionmentioning

confidence: 99%

Cross-section and asymmetry-parameter calculations for the outer- and inner-valence photoionization of ethane

2004

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We have computed cross sections and asymmetry parameters for the outer- and inner-valence photoionization of ethane using the Schwinger variational method with Pade corrections. The calculated total cross section is found to be in rather good agreement with the available electron-impact and photoabsorption measurements. One-electron resonant processes in the (1e(g))(-1), (3a(1g))(-1), and (2a(1g))(-1) ionization channels were examined comparing resonant states predicted from the virtual orbitals of a minimum basis set self-consistent-field (MBS-SCF) calculations with scattering resonances found using a local model potential for the electron-molecule interaction. The analysis of the interaction potential in terms of adiabatic radial components provides a description of the mechanism of the resonant trapping

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“…The thermochemistry (8), vibrational frequencies (9a), and moments of inertia of N2H4 (9b) are relatively well known. However, despite several shock tube investigations (6,7) of N2H4 dissociation, a reliable value for the high pressure pre-exponential factor is not available and other information was used to obtainanestimate of this pre-exponential factor. We combined calculated values of the equilibrium constant (NH,,N2H4) -*The three hlgh sets of frequencies for the complexes are the same as for NH2 (12).…”

Section: Calculated Resultsmentioning

confidence: 99%

Calculated R.R.K.M. unimolecular dissociation rate constants for hydrazine

Setser¹,

Richardson²

1969

Can. J. Chem.

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Unimolecular rate constants for hydrazine dissociation by thermal and chemical activation have been calculated according to the R.R.K.M. theory. The two activated complex models used in the calculations represent plausible upper and lower bounds to the rate constants. The calculations are mainly directed toward establishing expected decomposition to stablilization ratios of N,H4 produced by combination of NH, radicals; however, a general comparison to available experimental data for hydrazine dissociation is made.

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Application of the statistical theory of mass spectra to the decomposition of C2H6+ and C2D6+

Cited by 38 publications

References 1 publication

Photoionization mass spectrometric study of Si2H6

Photoionization mass spectrometric study of Si2H6

Cross-section and asymmetry-parameter calculations for the outer- and inner-valence photoionization of ethane

Calculated R.R.K.M. unimolecular dissociation rate constants for hydrazine

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