Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Manabu, Igarashi"'
Publikováno v:
Chemical Physics Letters. 363:355-361
Direct ab initio trajectory calculations have been applied to a typical microsolvated S N 2 reaction F − (H 2 O)+CH 3 Cl at hyperthermal collision energies. The branching ratios for the product channels, F − ( H 2 O )+ CH 3 Cl → Cl − + H 2 O
Publikováno v:
Chemical Physics Letters. 352:113-119
Temperature effects on the hyperfine coupling constants (hfcc's) of the methyl radical have been investigated by means of direct ab initio molecular dynamics (MD) method. The calculations showed that the hydrogen-hfcc (H-hfcc) of CH 3 increases with
Autor:
Manabu Igarashi, Hiroto Tachikawa
Publikováno v:
Chemical Physics Letters. 303:81-86
Direct ab-initio dynamics calculations have been applied to a gas phase SN2 reaction F−+CH3Cl→CH3F+Cl−. An ab-initio potential energy surface including all degrees of freedom was used. Total energies and gradients were calculated at each time s