@article{oai:sucra.repo.nii.ac.jp:00013056,
 author = {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, Path integral molecular dynamics simulations for the H-6(+) and D-6(+) cluster cations have been carried out in order to understand the floppy nature of their molecular structure due to quantum-mechanical fluctuation. A full-dimensional analytical potential energy surface for the ground electronic state of H-6(+) has been developed on the basis of accurate ab initio electronic structure calculations at the CCSD(T)/cc-pVTZ level. It is found that the outer H-2(D-2) nuclei rotate almost freely and that the probability density distributions of the central H-2(D-2) nuclei show strong spatial delocalization. (c) 2007 Elsevier B.V. All rights reserved., text, application/pdf},
 pages = {28--32},
 title = {Path integral molecular dynamics calculations of the H-6(+) and D-6(+) clusters on an ab initio potential energy surface},
 volume = {449},
 year = {2007},
 yomi = {タカヤナギ, トシユキ}
}