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Electron scattering from aminoacetonitrile: effects of polarisation-correlation and basis-set on cross section

Irabati Chakraborty, Bobby Antony

TL;DR

This work tackles low-energy electron scattering from the prebiotically relevant molecule aminoacetonitrile using the UK R-matrix method, comparing static-exchange, static-exchange plus polarisation, and configuration-interaction models across two basis sets to quantify how polarisation, electron correlation, and basis-set quality shape elastic, inelastic, and angular scattering observables. The study identifies robust low-energy resonances near $4.3$–$4.6$ eV that are stabilized by polarisation and correlation, with narrower, high-energy states (7–10 eV) that are basis-sensitive, and demonstrates that the cc-pVTZ basis with the CI model yields the most consistent resonance picture. Elastic, momentum-transfer, and excitation cross sections corroborate these resonances and reveal significant basis-set effects on excitation channels, while differential cross sections remain forward-peaked but show resonance-driven backscattering at specific energies. Together, the results provide a theoretical foundation for electron-induced processes in astrochemical and prebiotic environments and guide future modeling of aminoacetonitrile reactivity under low-energy electron impact.

Abstract

Aminoacetonitrile occupies a prime importance in the interface between astrochemistry and prebiotic chemistry. Its detection in the ISM establishes it as part of the organic inventory of star-forming regions, while its role as a glycine precursor highlights its significance for origins-of-life scenarios. In this work, electron scattering from aminoacetonitrile has been studied using the $R$-matrix method in the low-energy range from $\sim$0 to 10 eV. The calculations were carried out within the $C_{s}$ point group using static-exchange (SE), static-exchange plus polarisation (SEP), and configuration interaction (CI) models, with two basis sets (6-311G* and cc-pVTZ) to understand their dependence on cross section. Various scattering observables, such as differential elastic cross section, integral elastic, excitation, and momentum transfer cross sections, were examined. Since aminoacetonitrile is a prebiotically relevant molecule, these findings provide valuable insight into electron-driven processes in complex organic systems and form a theoretical foundation for future work on electron-induced reactivity in prebiotic and astrophysical environments.

Electron scattering from aminoacetonitrile: effects of polarisation-correlation and basis-set on cross section

TL;DR

This work tackles low-energy electron scattering from the prebiotically relevant molecule aminoacetonitrile using the UK R-matrix method, comparing static-exchange, static-exchange plus polarisation, and configuration-interaction models across two basis sets to quantify how polarisation, electron correlation, and basis-set quality shape elastic, inelastic, and angular scattering observables. The study identifies robust low-energy resonances near – eV that are stabilized by polarisation and correlation, with narrower, high-energy states (7–10 eV) that are basis-sensitive, and demonstrates that the cc-pVTZ basis with the CI model yields the most consistent resonance picture. Elastic, momentum-transfer, and excitation cross sections corroborate these resonances and reveal significant basis-set effects on excitation channels, while differential cross sections remain forward-peaked but show resonance-driven backscattering at specific energies. Together, the results provide a theoretical foundation for electron-induced processes in astrochemical and prebiotic environments and guide future modeling of aminoacetonitrile reactivity under low-energy electron impact.

Abstract

Aminoacetonitrile occupies a prime importance in the interface between astrochemistry and prebiotic chemistry. Its detection in the ISM establishes it as part of the organic inventory of star-forming regions, while its role as a glycine precursor highlights its significance for origins-of-life scenarios. In this work, electron scattering from aminoacetonitrile has been studied using the -matrix method in the low-energy range from 0 to 10 eV. The calculations were carried out within the point group using static-exchange (SE), static-exchange plus polarisation (SEP), and configuration interaction (CI) models, with two basis sets (6-311G* and cc-pVTZ) to understand their dependence on cross section. Various scattering observables, such as differential elastic cross section, integral elastic, excitation, and momentum transfer cross sections, were examined. Since aminoacetonitrile is a prebiotically relevant molecule, these findings provide valuable insight into electron-driven processes in complex organic systems and form a theoretical foundation for future work on electron-induced reactivity in prebiotic and astrophysical environments.

Paper Structure

This paper contains 10 sections, 2 equations, 6 figures.

Table of Contents

  1. Introduction
  2. Theory
  3. Present Target State
  4. Results and Discussions
  5. Eigenphase sum
  6. Elastic cross section
  7. Excitation cross section
  8. Momentum transfer cross section
  9. Differential cross section
  10. Conclusion

Figures (6)

  • Figure 1: Structure of aminoacetonitrile
  • Figure 2: Eigenphase sum of aminoacetonitrile for different symmetries calculated using SE, SEP, and CI models
  • Figure 3: Elastic cross section of aminoacetonitrile
  • Figure 4: Excitation cross section of aminoacetonitrile
  • Figure 5: Momentum transfer cross section of aminoacetonitrile
  • ...and 1 more figures