The Complex Kohn Variational Method

Rescigno, T. N.; McCurdy, C. W.; Orel, A. E.; LengsfieldIII, B. H.

doi:10.1007/978-1-4757-9797-8_1

Cited by 64 publications

(53 citation statements)

References 85 publications

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“…The first electronic excitation energy of CH 3 OH is found to be 8.55 eV using the configuration interaction (CI) model, which agrees well with the calculated value of 8.53 eV reported by Vinodkumar et al [12], albeit higher compared to the theoretical value of 6.76 eV reported by Bouchiha et al [3] and the experimental value of 6.5 eV reported by Knoop et al [19]. The present dipole moment is 2.28 D, which is slightly higher compared to the theoretical value of 1.97 D [3] The most popular methodologies employed for low-energy electron collision calculations are the Kohn variational method [20,21], the Schwinger variational method [22][23][24], and the R-matrix method, of which the R matrix is the most widely used. The underlying idea behind the R-matrix method relies on the division of configuration space into two spatial regions, namely, the inner region and the outer region.…”

Section: A Target Model Used For Low-energy Calculationsmentioning

confidence: 58%

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Vinodkumar¹,

Limbachiya²,

Barot³

et al. 2013

Phys. Rev. A

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Theoretical rotationally elastic total cross sections for electron scattering from methanol over the incident energy range 0.1-2000 eV are presented. The computation of such cross sections for methanol is reported over such an extended energy range. We have employed two distinct formalisms to compute the cross sections across this energy range; between 0.1 eV and the ionization threshold of the target we have used the ab initio R-matrix method, while at higher energies the spherical complex optical potential method is invoked. The results from both formalisms match quite well at energies where they overlap and hence imply that they are consistent with each other. These total cross-section results are also in very good agreement with available experimental data and earlier theoretical data. The composite methodology employed here is well established and can be used to predict cross sections for other targets where data is scarce or not available.

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Section: A Target Model Used For Low-energy Calculationsmentioning

confidence: 58%

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Vinodkumar¹,

Limbachiya²,

Barot³

et al. 2013

Phys. Rev. A

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“…It has a dipole moment 43 2 . Its isomer pyrazine (where the nitrogen atoms are in positions 1 and 4 rather than 1 and 3) has been studied in some detail by us: 46 the calculations presented here are based on the experience gained in that work.…”

Section: Details Of the Calculationmentioning

confidence: 99%

Elastic and inelastic cross sections for low-energy electron collisions with pyrimidine

Mašín

Gorfinkiel

Jones

et al. 2012

The Journal of Chemical Physics

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We present theoretical elastic and electronic excitation cross sections and experimental electronic excitation cross sections for electron collisions with pyrimidine. We use the R-matrix method to determine elastic integral and differential cross sections and integral inelastic cross sections for energies up to 15 eV. The experimental inelastic cross sections have been determined in the 15-50 eV impact energy range. Typically, there is quite reasonable agreement between the theoretical and experimental integral inelastic cross sections. Calculated elastic cross sections agree very well with prior results.

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“…(7), the fixed-nuclei inelastic excitation cross section for a certain internuclear distance,σ Λ nn (E, R) is needed. These calculations were carried out using the complex Kohn variational method [1,2]. The calculations used the aug-cc-pVQZ [10] basis set for He and the aug-cc-pVTZ [11] basis set for H. One extra diffuse d-functions was also added on He, resulting in a total of 106 functions.…”

Section: Resultsmentioning

confidence: 99%

“…These calculations included structure calculations as well as electron scattering calculations, using the complex Kohn variational method [1,2] to obtain the autoionization widths and T-matrix elements (used for the direct excitation cross section calculations). Details on these structure and scattering calculations can be found in [3].…”

Section: Introductionmentioning

confidence: 99%

Studies of HeH: Dissociative Excitation

Ertan

Larson

Orel

2016

EPJ Web of Conferences

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Abstract. We have used structure and scattering calculations to determine the potential energy curves, non-adiabatic couplings and autoionization widths for the HeH system. These will be used to study a variety of processes ranging from dissociative recombination to mutual neutralization. As an example, we present our results on the direct dissociative excitation of HeH + by electron impact via excitation to the two lowest excited states of the ion. The results are found to be in good agreement with experiment.

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The Complex Kohn Variational Method

Cited by 64 publications

References 85 publications

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Elastic and inelastic cross sections for low-energy electron collisions with pyrimidine

Studies of HeH: Dissociative Excitation

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