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pro vyhledávání: '"Manabu, Igarashi"'
Autor:
Manabu Igarashi, Hiroto Tachikawa
Publikováno v:
International Journal of Mass Spectrometry. 197:243-252
Direct ab initio dynamics calculations on the photoelectron detachment processes of H3O− anion have been carried out by using HF/6-311G∗∗ full dimensional potential energy surface (PES). Total energy and the energy gradient of atoms were calcul
Autor:
Hiroto Tachikawa, Manabu Igarashi
Publikováno v:
International Journal of Mass Spectrometry. 181:151-157
Ab-initio molecular orbital (MO) and direct ab initio dynamics calculations have been applied to the gas phase S N 2 reaction F − + CH 3 Cl → CH 3 F + Cl − . Several basis sets were examined in order to select the most convenient and best fitte
Publikováno v:
International Journal of Mass Spectrometry. 177:17-21
The structures and electronic states of the CCl 4 − anion in the condensed phase have been studied by direct ab initio dynamics calculation. The calculation showed that two stationary points were obtained as stable forms of CCl 4 − , which corres