Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Resonance effects in elastic cross sections for electron scattering on pyrimidine: Experiment and theory

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4937790· OSTI ID:1468475
 [1];  [2];  [3];  [3];  [4];  [5]
  1. Univ. of Fribourg, Fribourg (Switzerland); None
  2. Univ. of Fribourg, Fribourg (Switzerland)
  3. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  4. Max-Born Institute for Nonlinear Optics and Short Pulse Spectroscopy, Berlin (Germany)
  5. The Open Univ., Milton Keynes (United Kingdom)
+ Show Author Affiliations
Here, we measured differential cross sections for elastic (rotationally integrated) electron scattering on pyrimidine, both as a function of angle up to 180° at electron energies of 1, 5, 10, and 20 eV and as a function of electron energy in the range 0.1–14 eV. The experimental results are compared to the results of the fixed-nuclei Schwinger variational and R-matrix theoretical methods, which reproduce satisfactorily the magnitudes and shapes of the experimental cross sections. The emphasis of the present work is on recording detailed excitation functions revealing resonances in the excitation process. Resonant structures are observed at 0.2, 0.7, and 4.35 eV and calculations for different symmetries confirm their assignment as the $$\sim\atop{\chi}$$2A2, $$\sim\atop{A}$$2B1, and $$\sim\atop{B}$$2B1 shape resonances. As a consequence of superposition of coherent resonant amplitudes with background scattering the $$\sim\atop{B}$$2B1 shape resonance appears as a peak, a dip, or a step function in the cross sections recorded as a function of energy at different scattering angles and this effect is satisfactorily reproduced by theory. The dip and peak contributions at different scattering angles partially compensate, making the resonance nearly invisible in the integral cross section. Vibrationally integrated cross sections were also measured at 1, 5, 10 and 20 eV and the question of whether the fixed-nuclei cross sections should be compared to vibrationally elastic or vibrationally integrated cross section is discussed.
Research Organization:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
FG02-97ER14814
OSTI ID:
1468475
Alternate ID(s):
OSTI ID: 1234269
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 2 Vol. 144; ISSN JCPSA6; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (36)

R-Matrix Theory of Atomic Collisions book January 2011
The microwave spectrum, dipole moment, and nuclear quadrupole coupling constants of pyrimidine journal September 1970
Parallel computational studies of electron–molecule collisions journal June 2000
Differential cross sections for electron/positron scattering from polyatomic molecules journal November 1998
Highly Parallel Computational Techniques for Electron-Molecule Collisions book January 1996
Electron scattering cross section calculations for polar molecules over a broad energy range journal January 2014
Electron–molecule collision calculations using the R-matrix method journal June 2010
Temporary Anion States of Pyrimidine and Halopyrimidines journal October 2011
Production and optical properties of an unscreened but localized magnetic field journal June 1996
Elastic and inelastic cross sections for low-energy electron collisions with pyrimidine journal April 2012
Temporary negative ions and electron affinities of benzene and N ‐heterocyclic molecules: pyridine, pyridazine, pyrimidine, pyrazine, and s ‐triazine journal March 1975
Shape and core excited resonances in electron collisions with diazines journal November 2012
The role of pyrimidine and water as underlying molecular constituents for describing radiation damage in living tissue: A comparative study journal June 2015
Absolute cross sections for electronic excitation of pyrimidine by electron impact journal January 2016
Principles and procedures for determining absolute differential electron-molecule (atom) scattering cross sections journal September 1989
Vibrationally elastic cross sections for electron scattering from water molecules journal February 1993
Measurements of elastic electron scattering in the backward hemisphere journal March 1996
Vibrational excitation of polyatomic molecules by electron collisions journal January 2004
Adiabatic Approximation for Scattering Processes journal November 1956
Variational calculations of accurate e − -He cross sections below 19 eV journal July 1979
Extension of the Schwinger variational principle beyond the static-exchange approximation journal November 1981
Theory of electronically inelastic scattering of electrons by molecules journal October 1984
Electron scattering in ethene: Excitation of the a ̃   B 3 1 u state, elastic scattering, and vibrational excitation journal April 2008
Absolute differential cross sections for elastic scattering of electrons from pyrimidine journal May 2009
Electron collisions with CO: Elastic and vibrational excitation cross sections journal April 2010
Low-energy elastic electron interactions with pyrimidine journal December 2011
Cross sections for electron scattering by formaldehyde and pyrimidine in the low- and intermediate-energy ranges journal March 2013
Total electron-scattering cross sections of pyrimidine journal September 2013
Total electron-scattering cross sections from pyrimidine as measured using a magnetically confined experimental system journal October 2013
Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments journal October 2013
Differential elastic electron-scattering cross sections of pyrimidine in the energy range between 20 eV and 1 keV journal June 2014
Absolute cross sections for electronic excitation of furan by electron impact journal January 2015
The theory of electron-molecule collisions journal January 1980
Resonant Formation of DNA Strand Breaks by Low-Energy (3 to 20 eV) Electrons journal March 2000
A novel electron scattering apparatus combining a laser photoelectron source and a triply differentially pumped supersonic beam target: characterization and results for the $ \mathsf {He^-(1s 2s^2)}$ resonance journal January 2003
UKRmol: a low-energy electron- and positron-molecule scattering suite journal March 2012

Cited By (4)

Electron Attachment To Small Molecular Clusters text January 2017
Absolute cross sections for electronic excitation of pyrimidine by electron impact journal January 2016
Cross sections for electron scattering from thiophene for a broad energy range journal July 2018
Electron scattering and transport in biofuels, biomolecules and biomass fragments journal March 2017

Similar Records

Low-energy electron scattering of NO: Ab initio analysis of the {sup 3}{sigma}{sup -}, {sup 1}{delta}, and {sup 1}{sigma}{sup +} shape resonances in the local complex potential model
Journal Article · Tue Jun 01 00:00:00 EDT 2004 · Physical Review. A · OSTI ID:20643765
Low-energy electron scattering by NO: ab initio analysis of the3SIGMA-, 1DELTA and 1SIGMA+ shape resonances in the local complexpotential model
Journal Article · Fri Apr 09 00:00:00 EDT 2004 · Physical Review A · OSTI ID:860468
Electron scattering from C{sub 2}H{sub 2} molecules in the energy range of 0.01-20 eV
Journal Article · Mon Nov 30 23:00:00 EST 1992 · Bulletin of the American Physical Society · OSTI ID:127948

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY