@article{oai:sucra.repo.nii.ac.jp:00012939,
 author = {Takahashi, Kenta and 高柳, 敏幸},
 issue = {1-3},
 journal = {CHEMICAL PHYSICS LETTERS},
 month = {},
 note = {http://www.sciencedirect.com/science/journal/00092614 | http://www.sciencedirect.com/science/journal/00092614, Direct molecular dynamics simulations have been carried out to understand the relaxation dynamics of photoexcited charge-transfer-to-solvent (CTTS) states for the I-(H2O)(6) Cluster and the subsequent excess electron stabilization dynamics by solvent molecules. Due to a small singlet-triplet splitting, the lowest triplet potential energy surface at the B3LYP-level calculations was used to model the CTTS singlet excited-state surface. Two book-type structures, which correspond to the lowest ground-state minimum-energy geometries, were vertically excited with the initial kinetic energy being zero. Although these two structures have a very similar geometry, it was found that the excess electron localization dynamics was totally different. (c) 2006 Elsevier B.V. All rights reserved., text, application/pdf},
 pages = {28--33},
 title = {Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I- (H2O)(6) cluster},
 volume = {431},
 year = {2006},
 yomi = {タカハシ, ケンタ and タカヤナギ, トシユキ}
}