Estudo do efeito da correlação do alvo no espalhamento de elétrons por moléculas pequenas na faixa de energias baixas e intermediária.
Fecha
2004-03-26Autor
Cerqueira Sobrinho, Antonio Moreira de
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In this present work, we have carried out a theoretical investigation on the
influence of the target electronic correlation on electron elastic scattering by molecules.
Calculated differential, integral and momentum-transfer cross sections on electron elastic
scattering by nitrous oxide (N2O) and carbon dioxide (CO2), in low energy range (0.1-20
eV), and carbon monosulfide (CS) and silicon monosulfide (SiS), in low and
intermediate energy range (0.1-500 eV) are reported. In this study target wave functions
at the Hartree-Fock-Roothaan (HFR) and with single-double excitation configuration
interaction (SDCI) levels were calculated. The dynamics of electron-molecule interaction
is described by a complex optical potential formed by static, of exchange and correlationpolarization
contributions, and for e−CS and e−SiS collisions, we include also the
absorption contribution, as the imaginary part of optical potential, to account for the
influence of inelastic channels at higher energies. The Schwinger variational iterative
method (SVIM) combined with distorted-wave approximation is applied to calculate the
scattering amplitudes. The results of cross sections, calculated for both HFR and SDCI
functions are presented and compared, along with experimental and/or other theoretical
results available in the literature.