Ab Initio Direct Trajectory Simulation on Hydrogen Atom Transfer in 7-Azaindole in the Electronic Excited State with Assist of Water Molecules

Abstract

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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Document Details

Document Type
Technical Report
Publication Date
Jul 14, 2006
Accession Number
ADA473132

Entities

People

  • Tetsuya Taketsugu

Organizations

  • Hokkaido University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Atoms
  • Dynamics
  • Electronic States
  • Energy
  • Energy Levels
  • Frequency
  • Frequency Shift
  • Ground State
  • Hydrogen
  • Molecules
  • Potential Energy
  • Reaction Mechanisms
  • Simulations
  • Spectra
  • Trajectories
  • Vibrational Spectra

Readers

  • Molecular Photonics/Laser Physics
  • Quantum Chemistry

Technology Areas

  • Microelectronics