Strong quantum coupling between O-H+-O stretch and flanking group motions in (CH3OH)2H+ Part I: Unmasking the 800-1200 cm−1peaks

Tan, Jake Acedera

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https://hdl.handle.net/2142/91209 Copy

Description

Title

Strong quantum coupling between O-H+-O stretch and flanking group motions in (CH3OH)2H+ Part I: Unmasking the 800-1200 cm−1peaks

Author(s)

Tan, Jake Acedera

Contributor(s)

Kuo, Jer-Lai

Issue Date

2016-06-23

Keyword(s)

Clusters/Complexes

Abstract

Assigning the vibrational signatures between 800-1200 \wn is not a trivial task for \chem{(CH_3OH)_2H^+}.\footnote{J.R. Roscioli, L.R. McCunn and M.A. Johnson. Science 2007, 316, 249} $^{-}$ \footnote{T.D. Fridgen, L. Macaleese, T.B McMahon, J. Lemaire and P. Maitre. Phys. Chem. Chem. Phys. 2006, 8, 955-966} Such complication in the assignment arises due to the intermode coupling between O-H$^{+}$-O stretch and flanking group motions. In this talk, we will examine the interactions between O-H$^{+}$-O stretch and four flanking group motions: 1) out-of-phase C-O stretch, 2) in-plane \chem{CH_3} rock, 3) out-of-plane \chem{CH_3}, and 4) O-O stretch. Vibrational interactions were investigated by solving a reduced-dimensional Schrödinger equation by means of Discrete Variable Representation (DVR) with harmonic oscillators as basis. Potential and dipole moment surfaces were constructed by scanning along normal mode coordinates using MP2 and CCSD(T) level. It was found out that the O-H$^{+}$-O stretch strongly couples with the four above mentioned flanking motions, leading to intensity redistribution on peaks between 800-1200 \wn.\footnote{J.A. Tan and J.-L. Kuo. J. Phys. Chem. A. 2015, 119, 11320-11328}

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

En

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http://hdl.handle.net/2142/91209

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Copyright 2016 by the authors

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