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ID 23547
file
creator
Yamada, Tomonori
NDC
Chemistry
abstract
The fundamental frequencies and the mean values of the internal coordinates are extracted from the trajectories of classical dynamics based on the relation between the classical and the quantum mechanical frequencies using quasi-classical direct ab initio molecular dynamics, where the oscillator amplitude is specified by setting the total energy equal to the harmonic vibrational energy. This method is applied to a triatomic molecule H2O. The harmonic frequencies, the fundamental absorption frequencies, and the mean structures are obtained in good agreement with experimentally observed values with the theoretical level of MP2 using the aug-cc-pVTZ basis set.
journal title
Chemical Physics Letters
volume
Volume 452
issue
Issue 4-6
start page
315
end page
320
date of issued
2008-02-11
publisher
Elsevier B.V.
issn
0009-2614
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2007 Elsevier B.V.
relation is version of URL
http://dx.doi.org/10.1016/j.cplett.2007.12.055
department
Graduate School of Science