Cross sections and photoelectron asymmetry parameters for photoionization of H2O

Machado, L. E.; Brescansin, L. M.; Lima, Marco A. P.; Braunstein, M.; McKoy, Vincent

doi:10.1063/1.457977

Cited by 42 publications

(23 citation statements)

References 28 publications

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“…19,53 The quantity σ is the total photoionization cross section integrated over all photoelectron directions and averaged over all polarization directions, given by…”

Section: Methodsmentioning

confidence: 99%

Interchannel coupling effects in the valence photoionization of SF6

Jose

Lucchese

Rescigno

2014

The Journal of Chemical Physics

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The complex Kohn and polyatomic Schwinger variational techniques have been employed to illustrate the interchannel coupling correlation effects in the valence photoionization dynamics of SF6. Partial photoionization cross sections and asymmetry parameters of six valence subshells (1t1g, 5t1u, 1t2u, 3eg, 1t2g, 4t1u) are discussed in the framework of several theoretical and experimental studies. The complex Kohn results are in rather good agreement with experimental results, indicative of the fact that the interchannel coupling effects alter the photoionization dynamics significantly. We find that the dominant effect of interchannel coupling is to reduce the magnitude of shape resonant cross sections near the threshold and to induce resonant features in other channels to which resonances are coupled. The long-standing issue concerning ordering of the valence orbitals is addressed and confirmed 4t1u (6)1t2g (6)3eg (4)(5t1u (6)+1t2u (6)) 1t1g (6) as the most likely ordering.

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“…19,53 The quantity σ is the total photoionization cross section integrated over all photoelectron directions and averaged over all polarization directions, given by…”

Section: Methodsmentioning

confidence: 99%

Interchannel coupling effects in the valence photoionization of SF6

Jose

Lucchese

Rescigno

2014

The Journal of Chemical Physics

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“…from which cross sections and angular asymmetry parameters can be expressed through standard expressions [25,27]. Calculations using the dipole length and velocity forms of the dynamical coefficients would produce the same results if the exact wave functions were used.…”

Section: ͑1͒mentioning

confidence: 98%

“…(3) and (4), E is the photon energy, k ជ is the photoelectron momentum, and n is the polarization vector of the light, which is assumed to be linearly polarized. For the dipole matrix elements, a partial wave expansion can be written [27] I k,n…”

Section: ͑1͒mentioning

confidence: 99%

“…The method has already been applied with considerable success to the study of core ionizations [25,26], valence ionizations [27][28][29], and electron-molecule collisions [30,31]. The SCFCHF we use is essentially a one-electron method, thus we are unable to account for the multitude of many-body (MB) effects that are inherently displayed in the complexity of the electron-molecule interactions both at low and high energies [32].…”

Section: Introductionmentioning

confidence: 99%

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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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“…Several techniques originally proposed for describing scattering processes in molecules have been successfully extended to the calculation of photoionization cross sections (e.g. , the linear algebraic method [1], the iterative Schwinger method [2], and the R-matrix method [3]). In such techniques basis sets for the bound orbitals and numerical representations of the continuum orbitals are used.…”

Section: Introductionmentioning

confidence: 99%

Alternative basis functions forL2calculations on the molecular continuum. I. The basic prototype integrals

Fortunelli¹,

Carravetta²

1992

Phys. Rev. A

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Alternative square-integrable (L ) basis functions, the oscillating Hermite Gaussian functions (OHGF's), are proposed for describing the continuum orbitals in L calculations on molecules. Each function is the product of a Hermite Gaussian function {HGF), which gives the proper dumping and angular factor, and a radial trigonometric function, cos(kr ), which describes the oscillating asymptotic behavior of a continuum orbital. Analytic expressions for the oneand two-electron integrals involving stype OHGF's and many-center s-type HGF's are derived and their numerical implementation is discussed in detail. The present proposal of adopting a mixed basis set of OHGF's and many-center HGF's for the L description of bound and continuum molecular states is compared with the other types of basis functions currently employed. With respect to these, it requires a greater computational effort in the integral evaluation, but it also allows an accurate description of the electronic continuum in general polyatomic systems. PACS number{s): 31.1S.+q, 02.60.+ y

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Cross sections and photoelectron asymmetry parameters for photoionization of H2O

Cited by 42 publications

References 28 publications

Interchannel coupling effects in the valence photoionization of SF6

Interchannel coupling effects in the valence photoionization of SF6

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

Alternative basis functions forL2calculations on the molecular continuum. I. The basic prototype integrals

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