Ab Initio Direct Trajectory Simulation on Hydrogen Atom Transfer in 7- Azaindole in the Electronic Excited State with Assist of Water Molecules.
(05/01/2014)
The work focused on the simulation of (1) direct trajectory on the excited proton transfer in the 7-azaindole (7AI) assisted by water molecules, (2) a vibrational consistent-field study of vibrational spectrum of 7AI-H2O, and (3) an ab initio study of reaction mechanism of double proton transfer in the 7AI-dimer in the excited states. The present vibrational self-consistent field (VSCF) / ab initio quartic force field (QFF) applications to 7AI-H2O system is the largest application among the previous studies, which needs a lot of nodes of computers to carry out these calculations in parallel. This study has been published in the...
Tác giả: Taketsugu, T. |
Số trang: 6 |
Lĩnh vực: CNTT |
Năm XB: 2006 |
Loại tài liệu: Khác
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Tiêu đề | Tải về |
Ab Initio Direct Trajectory Simulation on Hydrogen Atom Transfer in 7- Azaindole in the Electronic E | Số trang: 6
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The work focused on the simulation of (1) direct trajectory on the excited proton transfer in the 7-azaindole (7AI) assisted by water molecules, (2) a vibrational consistent-field study of vibrational spectrum of 7AI-H2O, and (3) an ab initio study of reaction mechanism of double proton transfer in the 7AI-dimer in the excited states. The present vibrational self-consistent field (VSCF) / ab initio quartic force field (QFF) applications to 7AI-H2O system is the largest application among the previous studies, which needs a lot of nodes of computers to carry out these calculations in parallel. This study has been published in the special issue of Modeling of Vibrational Spectroscopies (Taketsugu et al. IJQC, 104, 758-772, 2005).
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