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Journal article
Strong Quantum Coupling in the Vibrational Signatures of a Symmetric Ionic Hydrogen Bond: The Case of (CH3OH)2H
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.119(46), pp.11320-11328
11/19/2015
PMID: 26524596
Web of Science ID: WOS:000365462800010
Abstract
Vibrational coupling between proton and flanking group motions in the ionic hydrogen bond (IHB) of (CH3OH)(2)H+ were studied by solving reduced-clithensiorr vibrational.Schrodinger equations. Potential,energy and dipole, surfaces along a few key normal modes were constructed with high-level ab initio methods. It was found that the IHB stretch parallel to O-O axis strongly couples with the out of phase C-O stretch and out-of-phase in-plane CH3 rock with COH deformation. Such strong quantum coupling leads to a complex triplet at 850-1100 cm(-1) region. Furthermore; we have investigated the possible active role of torsional motion in intenSity redistribution.
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Details
- Title
- Strong Quantum Coupling in the Vibrational Signatures of a Symmetric Ionic Hydrogen Bond
- Publication Details
- The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.119(46), pp.11320-11328
- Resource Type
- Journal article
- Publisher
- American Chemical Society
- Number of pages
- 9
- Grant note
- Academia SinicaMinistry of Science and Technology (MOST) of Taiwan: MOST101-2113-M-001-023-MY3, MOST104-2113-M-001-017 Taiwan International Graduate Program (TIGP)
This work was financially supported by various grants from Academia Sinica and the Ministry of Science and Technology (MOST) of Taiwan under MOST101-2113-M-001-023-MY3 and MOST104-2113-M-001-017. J.A.T. thanks the Taiwan International Graduate Program (TIGP) for scholarship and MOST for travel support. Computational resources are supported in part by the National Center for High Performance Computing (NCHC). We thank Prof. Yonggang Yang and Dr. Kaito Takahashi for the fruitful discussions related to this project. We express our gratitude to Jheng-Wei Li for the DVR scanner and Dr. Masato Morita for the DVR solver. We are also grateful to Prof. Mark A. Johnson for providing the experimental Ar-tagged action spectrum.
- Copyright
- © 2015 American Chemical Society
- Identifiers
- WOS:000365462800010; 99381548019206600
- Academic Unit
- Chemistry; Hal Marcus College of Science and Engineering
- Language
- English