Quantum anharmonic frequencies of the O•••H•••O fragment of the H5O2+ ion:: a model three-dimensional study

被引：32

作者：

Vener, MV ^{[1
]}

Sauer, J ^{[1
]}

机构：

[1] Humboldt Univ, Inst Chem, Arbeitsgrp Quantenchem, D-10117 Berlin, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 312卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(99)00979-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Anharmonic frequencies of the O ... H ... O fragment of H5O2+ were evaluated using the adiabatic separation of vibrational variables. The relaxed 3D potential energy surface was calculated by the MP2 method using the T(O)DZP basis set. The symmetric and asymmetric stretching frequencies obtained, 588 and 1226 cm(-1), agree with previous 2D results and show a modest shift from the harmonic values only. The O ... H ... O bending frequency is ca. 1025 cm(-1), significantly lower than the harmonic result of 1524 cm(-1) Comparison is made with results of MD simulations using ab initio forces. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：591 / 597

页数：7

共 22 条

[1] BARTON SA, 1979, J CHEM PHYS, V71, P4263, DOI 10.1063/1.438234
[2] Bunker P.R., 1979, Molecular Symmetry and Spectroscopy
[3] REACTION SURFACE DESCRIPTION OF INTRAMOLECULAR HYDROGEN-ATOM TRANSFER IN MALONALDEHYDE
CARRINGTON, T
MILLER, WH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) : 4364 - 4370
[4] Ab initio calculation of anharmonic vibrational states of polyatomic systems:: Electronic structure combined with vibrational self-consistent field
Chaban, GM
Jung, JO
Gerber, RB
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (05) : 1823 - 1829
[5] Water clusters: Fascinating hydrogen-bonding networks, solvation shell structures, and proton motion
Cheng, HP
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (31) : 6201 - 6204
[6] The dynamics of proton transfer in H5O2+
Cheng, HP
Krause, JL
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (20) : 8461 - 8468
[7] A comparative study of anharmonicity and matrix effects on the complexes XH:NH3, X=F, CI, and Br
Del Bene, JE
Jordan, MJT
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (08) : 3205 - 3212
[8] Infrared laser pulse controlled ultrafast H-atom switching in two-dimensional asymmetric double well potentials
Doslic, N
Kuhn, O
Manz, J
[J]. BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1998, 102 (03): : 292 - 297
[9] FRISH MJ, 1995, GAUSSIAN 94 REVISION
[10] VIBRATIONAL STRETCH BEND COUPLING AND THE ADIABATIC APPROXIMATION
JOHNSON, BR
SKODJE, RT
REINHARDT, WP
[J]. CHEMICAL PHYSICS LETTERS, 1984, 112 (05) : 396 - 402

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