The role played by electronic con-elation of target on the vibrational excitation cross sections of H-2 by electron impact

Citation
Mt. Lee et al., The role played by electronic con-elation of target on the vibrational excitation cross sections of H-2 by electron impact, J MOL ST-TH, 541, 2001, pp. 51-57
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
541
Year of publication
2001
Pages
51 - 57
Database
ISI
SICI code
0166-1280(20010531)541:<51:TRPBEC>2.0.ZU;2-A
Abstract
We report a systematic study on the role played by electronic correlation o f target on vibrational excitation processes of molecules by electron impac t. More specifically, cross sections for vibrationally elastic and inelasti c electron-Hz collisions are reported in the 1.5-40 eV range. In our study, the electron-molecule interaction potential is derived using both the near -Hartree-Fock and the configuration interaction target wavefunctions. The b ody-frame vibrational close-coupling equations are solved using the method of continued fractions (MCF). Our study has shown that the MCF is a very ef ficient method for solving such scattering equations. In addition, the calc ulated results have shown that the electronic correlation effects of target significantly influence the calculated vibrational excitation cross sectio ns at low incident energies and for the excitations leading to high-lying v ibrational levels. Nevertheless, these effects are not relevant at higher i ncident energies. (C) 2001 Elsevier Science B.V. All rights reserved.