Matches in SemOpenAlex for { <https://semopenalex.org/work/W2020631512> ?p ?o ?g. }
- W2020631512 abstract "Anharmonic vibrational force field calculations provide a quantitative understanding of the width and substructure of the linear IR-absorption spectrum of the O–H stretching mode in acetic acid dimers (CH3–COOH)2 and (CD3–COOH)2. Anharmonic coupling of the high-frequency υOH mode to fingerprint and low-frequency modes is included resulting in 11- and 9-dimensional vibrational Hamiltonians. A sixth-order force field covering up to three-body interactions is used. Force constants are calculated by fitting one-dimensional potential-energy surfaces and a finite difference procedure applying density-functional theory [Becke 3 Lee–Yang–Parr 6–311+G(d,p)]. It is demonstrated that both anharmonic coupling to low-frequency modes as well as Fermi resonance coupling with fingerprint modes are important mechanisms explaining the line shape of the O–H stretching IR-absorption band in acetic acid dimers." @default.
- W2020631512 created "2016-06-24" @default.
- W2020631512 creator A5040698584 @default.
- W2020631512 date "2005-05-08" @default.
- W2020631512 modified "2023-10-17" @default.
- W2020631512 title "Hydrogen-bonded acetic acid dimers: Anharmonic coupling and linear infrared spectra studied with density-functional theory" @default.
- W2020631512 cites W1580113825 @default.
- W2020631512 cites W1971027453 @default.
- W2020631512 cites W1971275758 @default.
- W2020631512 cites W1973257635 @default.
- W2020631512 cites W1973662646 @default.
- W2020631512 cites W1975708211 @default.
- W2020631512 cites W1977127489 @default.
- W2020631512 cites W1984614201 @default.
- W2020631512 cites W1986003084 @default.
- W2020631512 cites W1987382827 @default.
- W2020631512 cites W1987899383 @default.
- W2020631512 cites W1988445101 @default.
- W2020631512 cites W1998768986 @default.
- W2020631512 cites W2003595536 @default.
- W2020631512 cites W2003962037 @default.
- W2020631512 cites W2005731303 @default.
- W2020631512 cites W2009700913 @default.
- W2020631512 cites W2010891033 @default.
- W2020631512 cites W2016841413 @default.
- W2020631512 cites W2018139143 @default.
- W2020631512 cites W2018830646 @default.
- W2020631512 cites W2023271753 @default.
- W2020631512 cites W2030042960 @default.
- W2020631512 cites W2032131175 @default.
- W2020631512 cites W2038714953 @default.
- W2020631512 cites W2040175184 @default.
- W2020631512 cites W2040807694 @default.
- W2020631512 cites W2045048415 @default.
- W2020631512 cites W2045056402 @default.
- W2020631512 cites W2050358874 @default.
- W2020631512 cites W2057163413 @default.
- W2020631512 cites W2062072952 @default.
- W2020631512 cites W2065814688 @default.
- W2020631512 cites W2066069999 @default.
- W2020631512 cites W2066861136 @default.
- W2020631512 cites W2067133036 @default.
- W2020631512 cites W2068069453 @default.
- W2020631512 cites W2072754743 @default.
- W2020631512 cites W2075978612 @default.
- W2020631512 cites W2078097198 @default.
- W2020631512 cites W2080987910 @default.
- W2020631512 cites W2082011590 @default.
- W2020631512 cites W2084928958 @default.
- W2020631512 cites W2087322664 @default.
- W2020631512 cites W2091972044 @default.
- W2020631512 cites W2093114346 @default.
- W2020631512 cites W2100958164 @default.
- W2020631512 cites W2126749079 @default.
- W2020631512 cites W2130288944 @default.
- W2020631512 cites W2143981217 @default.
- W2020631512 cites W2147304506 @default.
- W2020631512 cites W2152647921 @default.
- W2020631512 cites W2160625105 @default.
- W2020631512 cites W2164318957 @default.
- W2020631512 cites W2621924597 @default.
- W2020631512 doi "https://doi.org/10.1063/1.1891727" @default.
- W2020631512 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15918703" @default.
- W2020631512 hasPublicationYear "2005" @default.
- W2020631512 type Work @default.
- W2020631512 sameAs 2020631512 @default.
- W2020631512 citedByCount "110" @default.
- W2020631512 countsByYear W20206315122012 @default.
- W2020631512 countsByYear W20206315122013 @default.
- W2020631512 countsByYear W20206315122014 @default.
- W2020631512 countsByYear W20206315122015 @default.
- W2020631512 countsByYear W20206315122016 @default.
- W2020631512 countsByYear W20206315122017 @default.
- W2020631512 countsByYear W20206315122018 @default.
- W2020631512 countsByYear W20206315122019 @default.
- W2020631512 countsByYear W20206315122020 @default.
- W2020631512 countsByYear W20206315122021 @default.
- W2020631512 countsByYear W20206315122022 @default.
- W2020631512 countsByYear W20206315122023 @default.
- W2020631512 crossrefType "journal-article" @default.
- W2020631512 hasAuthorship W2020631512A5040698584 @default.
- W2020631512 hasConcept C119824511 @default.
- W2020631512 hasConcept C121332964 @default.
- W2020631512 hasConcept C131584629 @default.
- W2020631512 hasConcept C147597530 @default.
- W2020631512 hasConcept C147724859 @default.
- W2020631512 hasConcept C152365726 @default.
- W2020631512 hasConcept C153642686 @default.
- W2020631512 hasConcept C158355884 @default.
- W2020631512 hasConcept C178790620 @default.
- W2020631512 hasConcept C183276030 @default.
- W2020631512 hasConcept C184779094 @default.
- W2020631512 hasConcept C185592680 @default.
- W2020631512 hasConcept C191897082 @default.
- W2020631512 hasConcept C192562407 @default.
- W2020631512 hasConcept C24123453 @default.
- W2020631512 hasConcept C26873012 @default.
- W2020631512 hasConcept C2776565987 @default.
- W2020631512 hasConcept C32909587 @default.
- W2020631512 hasConcept C41999313 @default.