Mean excitation energies of singly charged atomic anions with Z ≤ 18

Sauer, Stephan P. A.; Sabin, John R.

doi:10.1088/1361-6455/ab0e59

Cited by 6 publications

(3 citation statements)

References 52 publications

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“…Comparison of molecular, RPA mean excitation energies (in eV) of carbon hydride molecules and molecular ions from Table 2 of [18] with those obtained using Bragg's rule in Eq. ( 5) and I0i from [19][20] for the atomic fragments and from [18,21] b Calculated as ΔI0/I0(column 2) in % c The asterisk indicates the composition for which we find the best agreement between the directly calculated mean excitation energy and the one obtained using Bragg's rule.…”

Section: Resultsmentioning

confidence: 85%

“…Comparison of molecular, RPA mean excitation energies (in eV) with those obtained using Bragg's rule in Eq. ( 5) and I0i from [19][20] for the atomic and ionic fragments. e Calculated as ΔI0/I0(column 2) in %.…”

Section: Resultsmentioning

confidence: 99%

“…applying the same methodology for all involved atoms and molecules and their ions. We make use of some recently published mean excitation energies for molecular ions [18] and atoms and their ions [19,20] that were calculated for gas phase molecules using this method. We report new values for a few new molecules needed to have mean excitation energies for all fragments.…”

Section: Methodsmentioning

confidence: 99%

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Test of the validity of Bragg’s rule for mean excitation energies of small molecules and ions

Sauer

Sabin

Oddershede

2019

Nuclear Instruments and Methods in Physics Research Section B:

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The purpose of this paper is to identify the fragmentation patterns of molecules and ions that give the best fulfilment of a Bragg's rule estimation of the mean excitation energy of the molecules and ions. We investigate the effect of chemical binding on the validity of Bragg's rule for the calculation of stopping cross sections and mean excitation energies. As test cases we use a series of small molecules and molecular ions, primarily carbon and nitrogen hydrides. We are using several nuclear fragments of the same molecule or ion to test the dependence of Bragg's rule on the binding energy of the molecules/ions. The mean excitation energies of the molecules/ions and their fragments are computed with the same method. We find that neglect of chemical binding nearly always results in an underestimation of the mean excitation energies. We also find that the fully atomic decomposition of any molecule, but a diatomic molecule never gives the best fulfilment of Bragg's rule. The best fulfilment of Bragg's rule is obtained when using a fragmentation pattern with as few bonds as possible broken and when the choice of fragments is guided by chemical knowledge and intuition. By investigating several alternative fragmentation patterns for a molecule/ion, guidelines for choice of optimal Bragg rule fragmentation are suggested. Using the best fragmentation pattern for the tested molecules and ions, the error in the mean excitation energy is of the order of 5 % or less, implying an error of not more than 1 % in the pure Bethe stopping power because of applying Bragg's rule.

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