Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Manabu, Igarashi"'
Autor:
Manabu Igarashi, Hiroto Tachikawa
Publikováno v:
Chemical Physics. 324:639-646
Direct ab initio molecular dynamics (MD) calculations have been applied to a S N 2 reaction OH − + CH 3 Cl → CH 3 OH + Cl − . The collision dynamics with non-zero impact parameters were treated in the present study, and the results are compared
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
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
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:
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
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
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
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 453:191-196
Quenching probabilities (PQ values) in the energy transfer reaction S(1D)+CO→S(3P)+CO(v,J) have been calculated as functions of both center of mass collision energy (Ecoll) and spin-orbit coupling (H12) by means of the surface-hopping trajectory me
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