Pregled bibliografske jedinice broj: 397593
Shaping the infrared spectrum of the acetic acid dimer in the OH-stretching range : Multiple conformers and anharmonic coupling
Shaping the infrared spectrum of the acetic acid dimer in the OH-stretching range : Multiple conformers and anharmonic coupling // Chemical physics letters, 474 (2009), 4-6; 248-252 doi:10.1016/j.cplett.2009.04.014 (međunarodna recenzija, članak, znanstveni)
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Naslov
Shaping the infrared spectrum of the acetic acid dimer in the OH-stretching range : Multiple conformers and anharmonic coupling
Autori
Petković, Milena ; Novak, Jurica ; Došlić, Nađa
Izvornik
Chemical physics letters (0009-2614) 474
(2009), 4-6;
248-252
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Infrared spectrum ; acetic acid dimer ; OH-stretching ; Multiple conformers ; anharmonic coupling
Sažetak
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.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
098-0352851-2921 - Kontrola atomske i molekulske dinamike oblikovanim elektromagnetskim poljima (Došlić, Nađa, MZOS ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
