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pro vyhledávání: '"Manabu, Igarashi"'
Publikováno v:
The Journal of Physical Chemistry A. 107:7505-7513
Ionization dynamics of trans-formanilide-water 1:1 complexes FA(H 2 O) have been investigated by means of direct ab initio trajectory method. From the static ab initio calculations, three conformers of the FA(H 2 O) complexes were obtained as stable
Publikováno v:
The Journal of Physical Chemistry A. 106:10977-10984
Direct ab initio trajectory calculations have been applied to a SN2 reaction, OH- + CH3Cl → CH3OH + Cl-. First, static ab initio molecular orbital (MO) calculations with several basis sets were examined to select the most convenient and best fit ba
Autor:
Manabu Igarashi, Hiroto Tachikawa
Publikováno v:
The Journal of Physical Chemistry A. 102:8648-8656
Ionization processes of benzene−water cluster Bz(H2O)n (n = 1 and 2) have been studied by means of direct ab initio dynamics calculations. The ab initio calculations for the BzH2O 1:1 neutral complex show that in the minimum energy structure the wa