Theoretical investigations of structural, spectroscopic and electron collision data of acetone

Abstract

ABSTRACT Comprehensive computational studies are carried out for the structural, spectroscopic and electron collision data of acetone. The time-dependent density functional theory (TDDFT) is employed to compute singlet and triplet vertical excitation energies and to determine their valence/Rydberg character. Excellent correlation is obtained between the predicted spectral features with the available experimentally observed spectral features. We also report a detailed study on the e-acetone interactions for the comprehensive energy range starting from 0.1 to 5000 eV. We found a smooth matching of R-matrix and SCOP data for total cross sections at 17 eV and hence are able to estimate the total cross sections over such a wide energy range. Moreover, the study is augmented with additional data on Eigenphase sum, differential cross sections (DCS), momentum transfer cross sections (MTCS), electronic excitation cross-sections, symmetry decomposition of elastic cross sections, inelastic cross sections, etc. Ionisation cross-sections are computed using Complex scattering Potential-ionisation contribution (CSP-ic) and Binary Encounter Bethe (BEB) formalisms. Transport coefficients such as mean free path, diffusion and mobility coefficients are calculated from the effective collision frequency and the rate coefficients are estimated over a wide electron temperature range for elastic and inelastic processes. Importantly, we have been able to identify new resonances (; and ) from the present study. The theoretical data obtained here will be of great use in varieties of applications involving acetone.