Theoretical study of hydrogen bond dynamics of methanol in solution

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Abstract
The hydrogen-bonded methanol dimer dissolved in carbon tetrachloride is investigated with molecular dynamics simulations which provide a quantum-mechanical description of the hydroxyl stretch vibration. Effects of hydrogen bonding on the infrared absorption spectrum and on the population relaxation of the OH stretch mode are analyzed by contrasting theoretical results for monomer and dimer. The exchange dynamics of hydrogen donor and acceptor in the dimer is studied and its role for near-resonant transfer of vibrational excitation among methanol molecules is discussed.

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