Effect of molecular constitution and conformation on positron binding and annihilation in alkanes

Research output: Contribution to journalArticlepeer-review

12 Downloads (Pure)

Abstract

The model-potential approach previously developed by the authors to study positron interactions with molecules is used to calculate the positron binding energy for n-alkanes (CnH2n+2) and the corresponding cycloalkanes (CnH2n). For n-alkanes, the dependence of the binding energy on the conformation of the molecule is investigated, with more compact structures showing greater binding energies. As a result, thermally averaged binding energies for larger alkanes (n ≳ 9) show a strong temperature dependence in the range of 100 K–600 K. This suggests that positron resonant annihilation can be used as a probe of rotational (trans-gauche) isomerization of n-alkanes. In particular, the presence of different conformers leads to shifts and broadening of vibrational Feshbach resonances in the annihilation rate, as observed with a trap-based low-energy positron beam.
I. INTRODUCTION
Original languageEnglish
Article number184311
JournalJournal of Chemical Physics
Volume153
DOIs
Publication statusPublished - 12 Nov 2020

Fingerprint Dive into the research topics of 'Effect of molecular constitution and conformation on positron binding and annihilation in alkanes'. Together they form a unique fingerprint.

Cite this