Computational Methods for Electron—Molecule Collisions 1995
DOI: 10.1007/978-1-4757-9797-8_1
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The Complex Kohn Variational Method

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Cited by 64 publications
(53 citation statements)
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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%
“…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%
“…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%
“…(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%