The microwave spectrum, dipole moment, and nuclear quadrupole coupling constants of pyrimidine

Total electron scattering cross sections for pyrazine in the energy range 10-500 eV have been measured with a new magnetically confined electron transmission-beam apparatus. Theoretical differential and integral elastic, as well as integral inelastic, cross sections have been calculated by means of a screening-corrected form of the independent-atom representation (IAM-SCAR) from 10 to 1000 eV incident electron energies. The present experimental and theoretical total cross sections show a good level of agreement, to within 10%, in the overlapping energy range. Consistency of these results with previous calculations (i.e., the R-matrix and Schwinger Multichannel methods) and elastic scattering measurements at lower energies, below 10 eV, is also discussed. © 2013 AIP Publishing LLC.

Section: A Total and Integral Cross Sectionsmentioning

confidence: 99%

An investigation into electron scattering from pyrazine at intermediate and high energies

Sanz

Fuß

Blanco

et al. 2013

“…It has a dipole moment 43 2 . Its isomer pyrazine (where the nitrogen atoms are in positions 1 and 4 rather than 1 and 3) has been studied in some detail by us: 46 the calculations presented here are based on the experience gained in that work.…”

Section: Details Of the Calculationmentioning

confidence: 99%

Elastic and inelastic cross sections for low-energy electron collisions with pyrimidine

Mašín

Gorfinkiel

Jones

et al. 2012

We present theoretical elastic and electronic excitation cross sections and experimental electronic excitation cross sections for electron collisions with pyrimidine. We use the R-matrix method to determine elastic integral and differential cross sections and integral inelastic cross sections for energies up to 15 eV. The experimental inelastic cross sections have been determined in the 15-50 eV impact energy range. Typically, there is quite reasonable agreement between the theoretical and experimental integral inelastic cross sections. Calculated elastic cross sections agree very well with prior results.

“…It is a symmetric planar molecule having C 2v point group symmetry, with a 1 A 1 ground electronic state. Here the introduction of the N atoms into the aromatic ring creates a permanent dipole moment of 2.28-2.39 D. [18][19][20] Pyrimidine also has a high dipole polarizability of ∼60 a.u. 12 This combination of a large dipole moment and high dipole polarizability has been found to play an important role in the scattering behaviour.…”

Section: Physical Properties and Excited Electronic State Spectromentioning

confidence: 99%

Differential cross sections for the electron impact excitation of pyrimidine

Jones

Bellm

Blanco

et al. 2012

We report on differential cross section (DCS) measurements for the electron-impact excitation of the electronic states of pyrimidine. The energy range of the present measurements was 15-50 eV with the angular range of the measurements being 10 • -90 • . All measured DCSs displayed forward-peaked angular distributions, consistent with the relatively large magnitudes for the dipole moment and dipole polarizability of pyrimidine. Excitations to triplet states were found to be particularly important in some energy loss features at the lower incident electron energies. To the best of our knowledge there are no other experimental data or theoretical computations against which we can compare the present results.