The role played by electronic con-elation of target on the vibrational excitation cross sections of H2 by electron impact

被引:1
作者
Lee, MT [1 ]
Fujiwara, R
Mazon, KT
Fujimoto, MM
机构
[1] Univ Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil
[2] Univ Fed Sao Carlos, Dept Fis, BR-13565905 Sao Carlos, SP, Brazil
[3] Univ Fed Parana, Dept Fis, BR-70900910 Curitiba, Parana, Brazil
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 541卷
基金
巴西圣保罗研究基金会;
关键词
electronic correlation; vibrational excitation; electron impact;
D O I
10.1016/S0166-1280(00)00740-5
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We report a systematic study on the role played by electronic correlation of target on vibrational excitation processes of molecules by electron impact. More specifically, cross sections for vibrationally elastic and inelastic 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 body-frame vibrational close-coupling equations are solved using the method of continued fractions (MCF). Our study has shown that the MCF is a very efficient method for solving such scattering equations. In addition, the calculated results have shown that the electronic correlation effects of target significantly influence the calculated vibrational excitation cross sections at low incident energies and for the excitations leading to high-lying vibrational levels. Nevertheless, these effects are not relevant at higher incident energies. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:51 / 57
页数:7
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