Shaping the infrared spectrum of the acetic acid dimer in the OH-stretching range : Multiple conformers and anharmonic coupling (CROSBI ID 150663)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Petković, Milena ; Novak, Jurica ; Došlić, Nađa
engleski
Shaping the infrared spectrum of the acetic acid dimer in the OH-stretching range : Multiple conformers and anharmonic coupling
The potential energy surface of the acetic acid dimer relevant to the intermolecular hydrogen bond dynamics is studied. Apart fr the minimum energy structure exhibiting C2h symmetry the H-transfer dynamics is strongly influenced by two rotamer structures obtained by a 60° internal rotation of one or both methyl groups. It was found that the characteristic multi-band structure of the OH-stretching range is caused by the coexistence of these three conformers. It is also shown that the large frequency shift of the OH stretch bands with respect to the harmonic values, arises from the anharmonicity of the two local OH-stretch modes.
Infrared spectrum ; acetic acid dimer ; OH-stretching ; Multiple conformers ; anharmonic coupling
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Podaci o izdanju
474 (4-6)
2009.
248-252
objavljeno
0009-2614
1873-4448
10.1016/j.cplett.2009.04.014