An ab initio treatment of the X-ray emission spectra of the HCl molecule

Abstract

Abstract. Ab initio calculations for the energy and absolute transition rates of x-ray transition processes associated with the hydrogen chloride molecule have been undertaken at the relaxed Hartree-Fock level. Data for K-, L,-and L,,-shell x-ray emission spectra are presented. Comparison with atomic calculations is used to show that the molecular effect is manifested most clearly in transitions involving the 5c bonding molecular orbital. The spectra are, however, dominated by intra-atomic effects. Participator and spectator satellite transitions associated with an initial K-shell hole and a 37r excited valence electron are also considered. The energy and transition rate results for spectator satellites associated with the [ l a ] 3~ resonant excited neutral state are close to those determined for the normal K, and K, processes. The 37r participator satellite is predicted to be at higher photon energy with 10% of the main K, spectator line intensity.

Single-electron-capture processes in collisions of He2+, Liq+ (q=Samanta1, Purkait2, Mandal3 2011Phys. Rev. A305150View full textAdd to dashboardCite

“…As for applications, single-electron capture from helium atoms by partially stripped ions also plays an important role in tokamak fusion plasmas [1]. In the development of the theoretical formulation of charge-transfer processes, Dewangan and Eichler [2] were first to find that the boundary conditions for the transition potential and the scattering wave function have to be satisfied properly in first-and higher-order calculations.…”

An a b i n i t i o study of the chlorine x-ray emission spectra of the CH3Cl molecule

“…Satellites due to double ionization of the CH3Cl molecule will also occur in the low energy region. Our study of chlorine resonant excitation in the HCl molecule 32 also indicates that when such states are present the transition energies for the spectator lines are near those of the corresponding diagram lines with comparable transition rates, but that the participator satellite will be 25-30 eV above the main [4aJ1-[5a 1 ] diagram line.…”

“…This is hardly surprising since the initial hole state is well described by a localized s type atomic hole state ( 1s or 2s) on the chlorine atom in each case and the same valence molecular orbitals are probed. The branching ratio for Lc L 2 , 3 toLcM transitions is 21:100(L) for the CH 3 Cl molecule compared to 22:100(L) 20 for atomic chlorine and 23: 100 (L) 32 for the HCl molecule. We are not aware of any reported experimental L 1 spectra for the CH 3 Cl molecule.…”