Electron impact total ionization cross sections for H2S, PH3, HCHO and HCOOH

Vinodkumar, Minaxi; Bhutadia, Harshad; Limbachiya, Chetan; Joshipura, K. N.

doi:10.1016/j.ijms.2011.07.017

Cited by 34 publications

(19 citation statements)

References 32 publications

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“…The parameters used in the calculation of the TICS, i.e., the parameters used in equation 6 were obtained with the computational package GAMESS [48] employing the aug-cc-pVDZ basis set for the ground state of formic acid. The calculated ionization potential is 12.88 eV, overestimating the values of 11.33 eV [27,29] and 11.46 eV [30] found in the literature. It is important to note that this calculation was performed apart from the calculations of the elastic and electronically inelastic cross sections, meaning that the ionization channel does not compete for the flux that defines the elastic and the electronically inelastic cross sections.…”

Section: Computational Detailscontrasting

confidence: 79%

“…The TICS was calculated with the BEB model. The calculated cross sections are compared with previous results reported in the literature [20,21,[23][24][25][26][27][28][29][30][31][32], finding an overall good agreement.…”

Section: Introductionsupporting

confidence: 54%

“…The TICS calculated with the BEB method from threshold up to 2000 eV along with the results from Vinodkumar et al [27], Vinodkumar et al [29], Możejko [30], Zawadzki [31] and Pilling et al [32] are presented in Fig. 14.…”

Section: Ionization Cross Sectionmentioning

confidence: 99%

“…Vinodkumar et al [28] calculated the TCS for the electron scattering by formic acid and formaldehyde with the R-matrix method and SCOP formalism for incident energies of 0.01 to 2 keV. In a recent work, Vinodkumar et al [29] calculated the TICS of H 2 S, PH 3 , HCHO and HCOOH with the Improved Complex Scattering Potential-ionization contribution (ICSP-ic) formalism. Możejko [30], using the binary-encounter-Bethe (BEB) model and the 6-311G(d) basis set calculated the TICS for formic acid.…”

Section: Introductionmentioning

confidence: 99%

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Electron collisions with formic acid

2021

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We report elastic, electronically inelastic, total ionization and total cross sections for the scattering of electrons by trans-formic acid. The calculations of the elastic and electronically inelastic cross sections were performed with the Schwinger multichannel method implemented with norm-conserving pseudopotentials. The electronically inelastic calculations were done within the minimal orbital basis for single configuration interaction approach with different multichannel coupling schemes considering from 1 up to 51 open channels, which enable us to study the influence of the multichannel coupling effects on the calculated cross sections. Polarization effects in the elastic channel were taken into account considering only the excitations related to the pairs used in the minimal orbital basis for single configuration interaction approach. We found that the magnitude of the elastic and inelastic cross sections decreases as more channels are treated as open in the scattering calculations. The calculated elastic differential cross sections present an overall good agreement with previous studies found in the literature. The elastic integral cross section presents a well-known π * shape resonance centered at 1.96 eV. The total ionization cross section was calculated with the binary-encounter-Bethe model and presents a good agreement with previous results from the literature. The total cross section was estimated using the calculated elastic, inelastic and ionization cross sections.

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Section: Computational Detailscontrasting

confidence: 79%

Section: Introductionsupporting

confidence: 54%

Section: Ionization Cross Sectionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Electron collisions with formic acid

2021

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“…This consideration of 0.8 I is discussed elaborately in our earlier publication by Vinodkumar et al [21]. Here, the value of the parameter β is obtained by requiring that = I(eV) at E i = E p , (where E p is the value of energy at the peak of inelastic cross section) beyond which is held constant equal to I.…”

Section: Theoretical Methodologymentioning

confidence: 99%

Electron impact ionisation cross sections for atomic and molecular allotropes of phosphorous and arsenic

Bhutadia¹,

Chaudhari²,

Vinodkumar³

2015

Molecular Physics

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We report electron impact total ionisation cross sections for phosphorous (P), arsenic (As), diphosphorous (P 2 ), diarsenic (As 2 ), tetra phosphorous (P 4 ) and tetra arsenic (As 4 ) from the threshold of the target to 2000 eV. We employed spherical complex optical potential to compute total inelastic cross sections (Q inel ). The total ionisation cross section is extracted from the total inelastic cross section using the complex scattering potential-ionisation contribution method. The results of most of the targets studied here compare well with the measurements and the theoretical data wherever available. The correlation between the peak of ionisation cross sections with the number of target electrons and polarisability is also reported. It is observed that the maximum ionisation cross sections depend linearly on the number of target electrons and polarisability of the target. This linear correlation is used to predict the maximum ionisation cross sections for the targets (I 2 , HI and PF 3 ) where no experimental data are available.

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Preparation of modified manganese slag slurry for removal of hydrogen sulphide and phosphine

Sun

Song

et al. 2020

Can J Chem Eng

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Yellow phosphorus tail gas is one of the most common industrial waste gases in Yunnan Province. The discharge of H2S and PH3 pollutants has caused serious harm to the environment. In this study, the simultaneous removal of H2S and PH3 by modified manganese slag slurry was investigated. The results showed that the highest simultaneous removal efficiency for H2S and PH3 was achieved after adding CuSO4. In order to investigate the relationship between catalytic activity and metal species, catalysts were characterized by FTIR, XRF, SEM, AAS, IC, and chemical element analysis. AAS and chemical element analysis results showed that the main active components of the catalyst were Mn and Cu ions. The catalyst structure changed over the reaction. The contact between the catalyst and H2S and PH3 was hindered by the metal agglomeration on the surface of catalyst, which resulted in the deactivation of the catalyst.

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Electron impact total ionization cross sections for H2S, PH3, HCHO and HCOOH

Cited by 34 publications

References 32 publications

Electron collisions with formic acid

Electron collisions with formic acid

Electron impact ionisation cross sections for atomic and molecular allotropes of phosphorous and arsenic

Preparation of modified manganese slag slurry for removal of hydrogen sulphide and phosphine

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