Quantum anharmonic frequencies of the O center dot center dot center dot Hcenter dot center dot center dot O fragment of the H5O2+ ion: a model three-dimensional study

Authors
Vener, MV Sauer, J
Citation
Mv. Vener et J. Sauer, Quantum anharmonic frequencies of the O center dot center dot center dot Hcenter dot center dot center dot O fragment of the H5O2+ ion: a model three-dimensional study, CHEM P LETT, 312(5-6), 1999, pp. 591-597
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
312
Issue
5-6
Year of publication
1999
Pages
591 - 597
Database
ISI
SICI code
0009-2614(19991029)312:5-6<591:QAFOTO>2.0.ZU;2-#
Abstract
Anharmonic frequencies of the O ... H ... O fragment of H5O2+ were evaluate d using the adiabatic separation of vibrational variables. The relaxed 3D p otential energy surface was calculated by the MP2 method using the T(O)DZP basis set. The symmetric and asymmetric stretching frequencies obtained, 58 8 and 1226 cm(-1), agree with previous 2D results and show a modest shift f rom the harmonic values only. The O ... H ... O bending frequency is ca. 10 25 cm(-1), significantly lower than the harmonic result of 1524 cm(-1) Comp arison is made with results of MD simulations using ab initio forces. (C) 1 999 Elsevier Science B.V. All rights reserved.