title: Strong Quantum Coupling in the Vibrational Signatures of a Symmetric Ionic Hydrogen Bond: The Case of (CH3OH)2H(.).
abstract: Vibrational coupling between proton and flanking group motions in the ionic hydrogen bond (IHB) of (CH3OH)2H(+) were studied by solving reduced-dimension vibrational Schrödinger 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.
authors.affiliation: Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica , 128 Academia Road, Section 2, Nangang, Taipei 115, Taiwan, ROC.|Department of Chemistry, National Tsing Hua University , 101 Kuang-Fu Road, Section 2, Hsinchu 30013, Taiwan, ROC.|Institute of Atomic and Molecular Sciences, Academia Sinica , No.1 Roosevelt Road, Section 4, Taipei 10617, Taiwan, ROC.
authors.forename: Jake A
authors.initials: JA
authors.lastname: Tan
authors.affiliation: Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica , 128 Academia Road, Section 2, Nangang, Taipei 115, Taiwan, ROC.|Institute of Atomic and Molecular Sciences, Academia Sinica , No.1 Roosevelt Road, Section 4, Taipei 10617, Taiwan, ROC.
authors.forename: Jer-Lai
authors.initials: JL
authors.lastname: Kuo