Ab initio calculations of lower resonant states of two-electron systems

Preobrazhenskaya, A. A.; Адамсон, С. О.; Kharlampidi, D. D.; Dement’ev, A. I.

doi:10.1134/s1990793116010115

Cited by 3 publications

(3 citation statements)

References 35 publications

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“…For the H − anion, the energy and width of the lowest 1 S 0 resonance, calculated by averaging over the closed section of the trajectory (A), are in better agreement with the reference values than the energy and width of the resonance estimated from the position of the optimal point (27). In addition, there is a dependence of the energy and resonance width on the choice of the value of the AO scaling factor (26) (Table 4), which is consistent with the results of calculations by the CAP and stabilization methods [46,84,86]. For 2 P 0 resonances of Li, methods A and B provide energy estimates that are close in accuracy.…”

Section:  supporting

confidence: 82%

“…where λ is the scaling factor (λ > 0) and N nl is the normalizing factor [83][84][85][86]. The AO basis for the correlation component included the functions χ nlm To select the point of superposition of the absorbing potential calibration, calculations were performed with λ = 3.5, corresponding to the minimum energy of the first excited state of the target (the closed channel with the lowest energy).…”

Section: Calculation Methodsmentioning

confidence: 99%

“…where η = Im(s). For an independent assessment of energy and width of 2 P 0 resonances, we used the method of stabilization by a modified Coulomb potential [83][84][85][86][87]. CAPtrajectories for the lowest 1 S resonance of H − were calculated using an 9s8p7d/26s26p26d AO basis set.…”

Section: Calculation Methodsmentioning

confidence: 99%

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Calculation of the Lowest Resonant States of H− and Li by the Complex Absorbing Potential Method

Адамсон

Kharlampidi

Dyakov

et al. 2021

Atoms

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The analysis of the features of the method of complex absorbing potential (CAP) is carried out for a single-channel problem with an explicit parameterization of the scattering matrix. It is shown that there can be several types of CAP trajectories depending on the choice of the initial conditions. In any case, the estimation of the resonance parameters from the position of the optimal trajectory point can lead to a systematic error or an ambiguous result. In special cases, the search for the optimal point can be replaced by the averaging over a closed section of the trajectory. The CAP trajectories constructed in the H− and Li resonance calculations correlate well with the model trajectories, which have a curl around the resonance. The averaging over a closed area of the trajectory leads to better estimates of the energy and width of the resonance in comparison with the technique of searching for the optimal point.

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