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A full dimensional direct ab initio dynamics study of the electron capture by SF6 by Hiroto Tachikawa; Tadaomi Yamano is a Physics and Astronomy article available to read on EtoBox.
What is A full dimensional direct ab initio dynamics study of the electron capture by SF6 about?
The dynamics of electron capture by sulfur hexa ̄uoride (SF 6 ) have been investigated by means of full dimensional direct ab initio dynamics calculations at the HF/6-311G(d)+sp (a diuse sp-function is further added to sulfur atom) level. A rigid SF 6 structure and narrow Franck±Condon region for electron capture was assumed in choosing initial conditions for the trajectories. The direct ab initio dynamics calculations for the electron capture processes by SF 6 indicated that the SF À 6 ion formed by the vertical electron attachment to SF 6 decomposes into SF À 5 and F via short-lived complex formation (SF À 6 ). The lifetime of SF À 6 was distributed from 0.1±0.2 ps, which is quite short as lifetime of the intermediate complex. The dynamics calculations showed that 12% of the total available energy is partitioned into the relative translational mode between SF À 5 and F. The eect of solid phase on the dynamics has been examined by introducing a model bath-relaxation time for energy dispersion. There was a possibility that the SF À 6 anion exists in solid phase. The mechanism of the electron capture by SF 6 in gas phase and in solid phase was discussed on the basis of the results.
Who reads A full dimensional direct ab initio dynamics study of the electron capture by SF6?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Hiroto Tachikawa; Tadaomi Yamano
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)
- Published
- 2001
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)