<b><i>R</i></b>-matrix calculations for polyatomic molecules: electron scattering by

Morgan, L A; Gillan, Charles J.; Tennyson, Jonathan; Chen, Xiushan

doi:10.1088/0953-4075/30/18/010

Cited by 149 publications

(135 citation statements)

References 26 publications

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“…Thus our differential cross sections, and the integral and momentum-transfer cross sections derived from them, are meaningful. Similar remarks apply to the R-matrix results of Sarpal et al and Morgan et al ͓1,3͔, which employed partial-wave expansions truncated at lϭ3.͒ For scattering in overall 2 ⌸ symmetry, a set of virtual excitations describing relaxation of the core within the temporary anion was constructed as described above, employing singlet excitations from each of the eight noncore occupied orbitals into all virtual orbitals having the same symmetry. After discarding a small number of partially redundant configurations in order to maintain the orthogonality of the (N ϩ1)-electron configuration space, 416 doublet configuration state functions remained, divided equally between 2 ⌸ x and 2 ⌸ y ; 32 of these were configurations of the form ͓core͔n , which would occur in a static-exchange calculation, and the remainder described polarization.…”

Section: Theoreticalmentioning

confidence: 97%

Electron collisions with nitrous oxide

Winstead

McKoy

1998

Phys. Rev. A

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We have carried out theoretical studies of low-energy elastic electron collisions with nitrous oxide (N 2 O), obtaining differential, integral, and momentum-transfer cross sections. Polarization effects are incorporated in the electron-molecule scattering dynamics. A simple, objective, and physically motivated criterion is introduced for constructing a compact set of configurations that accurately accounts for polarization in resonant symmetries while avoiding overcorrelation. Our cross sections are in generally good agreement with experiment and with earlier high-level calculations, and most differences are readily understood. However, certain discrepancies between the calculated and measured differential cross sections remain puzzling.

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Section: Theoreticalmentioning

confidence: 97%

Electron collisions with nitrous oxide

Winstead

McKoy

1998

Phys. Rev. A

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“…However the polyatomic implementation of the UKRMol codes only treats Abelian groups which in practice means D h 2 and its subgroups (Morgan et al 1997). Here methane was treated using C v 2 symmetry.…”

Section: Theorymentioning

confidence: 99%

R-matrix calculations of low-energy electron alkane collisions

Varambhia

Munro

Tennyson

2008

International Journal of Mass Spectrometry

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R-matrix calculations are performed for electron collision with CH 4 at energies between 0.02 and 15 eV using a series of different ab initio models for both the target and the full scattering system. A target model similar to the standard multi-reference configuration interaction used in electronic structure calculations is found to give the best results. Results are presented for elastic scattering, with particular emphasis on the Ramsauer-Townsend miminum, and for rotational excitation, momentum transfer and electron impact dissociation. Extensive comparisons are made with previous studies.

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“…Another popular method is based on the R-matrix theory (see, e.g., [27] and references therein), which has been implemented on different L 2 bases, including Gaussian functions [28][29][30][31][32][33][34][35][36][37]. While the R-matrix method offers, in principle, considerable flexibility, it also requires the evaluation of truncated electronic integrals, which are not implemented by default in standard quantum-chemistry codes.…”

Section: Introductionmentioning

confidence: 99%

Hybrid Gaussian–B-spline basis for the electronic continuum: Photoionization of atomic hydrogen

2014

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As a first step towards meeting the recent demand for new computational tools capable of reproducing molecular-ionization continua in a wide energy range, we introduce a hybrid Gaussian-B-spline basis (GABS) that combines short-range Gaussian functions, compatible with standard quantum-chemistry computational codes, with B splines, a basis appropriate to represent electronic continua. We illustrate the performance of the GABS hybrid basis for the hydrogen atom by solving both the time-independent and the time-dependent Schrödinger equation for a few representative cases. The results are in excellent agreement with those obtained with a purely B-spline basis, with analytical results, when available, and with recent above-threshold ionization spectra from the literature. In the latter case, we report fully differential photoelectron distributions which offer further insight into the process of above-threshold ionization at different wavelengths.

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R-matrix calculations for polyatomic molecules: electron scattering by

Cited by 149 publications

References 26 publications

Electron collisions with nitrous oxide

Electron collisions with nitrous oxide

R-matrix calculations of low-energy electron alkane collisions

Hybrid Gaussian–B-spline basis for the electronic continuum: Photoionization of atomic hydrogen

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