Bond correction factors and their applications to the calculation of molecular mean excitation energies

Stephan P.A. Sauer, John R. Sabin, Jens Oddershede*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We report bond correction factors that can be used to calculate molecular mean excitation energies including the effects of chemical bonding. The calculations are based on an extension of Bragg's rule. We report results for several bonds – neutral and charged - involving gas phase atoms in the first, second and third row of the periodic system. The bond correction factors are dimensionless and turn out to be nearly constant and of the order 1–2. The method is applied to the calculations of mean excitation energies of linear hydrocarbons, amino acids and molecules and molecular ions of astrophysical interest. Examples show that chemical binding effects increase the molecular mean excitation energies with between 4% and 15 %, smallest for linear, unsaturated molecules and largest for molecules with longer aliphatic chains.

Original languageEnglish
JournalNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
Volume468
Pages (from-to)28-36
Number of pages8
ISSN0168-583X
DOIs
Publication statusPublished - 1. Apr 2020

Keywords

  • Bragg's rule
  • Interstellar space
  • Ions
  • Mean excitation energies
  • Molecules
  • Stopping power

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