Calculation of electron-impact rotationally elastic total cross sections for NH3, H2S, and PH

Abstract

This paper report results of calculation of the total cross section Q T for electron impact on NH 3 , H 2 S, and PH 3 over a wide range of incident energies from 0.01 eV to 2 keV. Total cross sections Q T (elastic plus electronic excitation) for incident energies below the ionization threshold of the target were calculated using the UK molecular R-matrix code through the Quantemol-N software package and cross sections at higher energies were derived using the spherical complex optical potential formalism. The two methods are found to give self-consistent values where they overlap. The present results are, in general, found to be in good agreement with previous experimental and theoretical results.

Electron-impact rotationally elastic total cross sections for H2CO and HCOOH over a wide range of incident energy (0.01–2000 eV)

“…The 052701-4 data sets produced by two formalisms are consistent at the transition energy (∼15 eV). This was also observed in the case of CH 4 , SiH 4 [39], NH 3 , H 2 S, and PH 3 [40]. All the numerical results of total cross section (inÅ 2 ) for both the targets from 0.1 to 2000 eV are presented in the Table III and are also represented graphically in Figs.…”

Electron-impact total cross sections for inelastic processes for furan, tetrahydrofuran and 2,5-dimethylfuran

“…The molecular charge density, ρ(r), so obtained is renormalised to incorporate the covalent bonding [26] and used to generate the potentials mentioned in Equation (1). The optical potential thus created is used in the Schrödinger equation which is solved numerically using partial wave analysis to obtain complex phase shifts which, in turn, are used to compute various total cross sections [27].…”

Electron impact total cross section for acetylene over an extensive range of impact energies (1 eV–5000 eV)

“…12 In the intermediate and high energies (above vertical ionization potential), we employ the spherical complex optical potential (SCOP) formalism. 13 Formation of short-lived anions (resonances) and thus the possibility of their decay to produce neutral and anionic fragments occur at low impact energies below 10 eV. Such processes are very important in the understanding of local chemistry of electron target interaction upon impact.…”