R-matrix calculation of low-energy electron collisions with LiH

Abstract

Calculations are performed for electron scattering from LiH. These show that use of a close-coupled expansion gives results significantly different from calculations performed at the static exchange level employed in all previous calculations. In particular the close-coupled calculations find a Feshbach resonance which follows the first excited, a 3 − , state curve. This resonance could provide a route to dissociative attachment and electron impact vibrational excitation. Elastic scattering cross sections, which are very large, as well as inelastic cross sections for excitation to the four lowest electronically excited states are presented as a function of LiH bond length.

Gradient Flow Based Discretized Kohn-Sham Density Functional Theory

“…Moreover, the approximated energy of the ground state of LiH we obtain is −7.990787295248 a.u., which closes to the experimental value −8.0705 a.u. in [1] and also consistent with the numerical result −8.044572 a.u. [9] and other numerical results in [1,15].…”

“…in [1] and also consistent with the numerical result −8.044572 a.u. [9] and other numerical results in [1,15]. The minor ground state energy difference results from spacial discretization, boundary condition approximation and precision of LDA model of exchange-correlation term.…”

Computation of Electron Impact Cross Sections from Molecules of Astrophysical Importance

“…The eigenphase sums computed with the two models for LiH shows immense difference in its structures [11]. Present method shows structures which may be the signatures for dissociative electron attachment processes.…”

Electron-impact state-to-state cross sections and rate coefficients for X(ν)→B(ν′) excitation of LiH molecule

“…The results show that the X → B excitation mainly culminates in dissociation of the LiH molecule, as the cross sections for the process ending to the vibrational continuum spectrum of the B state, present larger values with respect to the v → v ′ transitions. No scattering data for vibronic transitions, to the best of our knowledge, are available for e-LiH collision system in literature, except for the theoretical calculations described in [15], where low-energy R-matrix cross sections, obtained in the fixed nuclei approximation for different excitation processes, including the X → B transition, are reported for different values of the bond length. These results represent the cross sections for vertical electronic excitations occurring at a given internuclear distance and linking the X and B potential energy curves (see figure 5d of [15]).…”