000046543 001__ 46543
000046543 005__ 20180210131300.0
000046543 0247_ $$2DOI$$a10.1016/j.vibspec.2004.10.003
000046543 0247_ $$2WOS$$aWOS:000231582400002
000046543 037__ $$aPreJuSER-46543
000046543 041__ $$aeng
000046543 082__ $$a540
000046543 084__ $$2WoS$$aChemistry, Analytical
000046543 084__ $$2WoS$$aChemistry, Physical
000046543 084__ $$2WoS$$aSpectroscopy
000046543 1001_ $$0P:(DE-Juel1)129496$$aLewandowski, H.$$b0$$uFZJ
000046543 245__ $$aComputational study of the infrared spectrum of acetic acid, its cyclic dimer, and its methyl ester
000046543 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2005
000046543 300__ $$a15 - 22
000046543 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article
000046543 3367_ $$2DataCite$$aOutput Types/Journal article
000046543 3367_ $$00$$2EndNote$$aJournal Article
000046543 3367_ $$2BibTeX$$aARTICLE
000046543 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000046543 3367_ $$2DRIVER$$aarticle
000046543 440_0 $$010442$$aVibrational Spectroscopy$$v39$$x0924-2031
000046543 500__ $$aRecord converted from VDB: 12.11.2012
000046543 520__ $$aThe IR spectra of monomeric acetic acid, both its trans and cis form, its cyclic dimer, and its methyl ester, were studied using the BLYP' PW91 and B3LYP DFT methods. As expected, comparison with previously reported Hartree-Fock and MP2 level calculations revealed that DFT calculated frequencies are always better for all species studied. Regarding vibrational frequencies, BLYP outperforms B3LYP and PW91. Larger basis sets, e.g. 6-3 1++G(d,p), do not lead to significantly better results compared to the smaller 6-31G(d) basis. For infrared intensities, however, B3LYP seems to reveal better agreement with experiment. (c) 2004 Elsevier B.V. All rights reserved.
000046543 536__ $$0G:(DE-Juel1)FUEK257$$2G:(DE-HGF)$$aChemie und Dynamik der Geo-Biosphäre$$cU01$$x0
000046543 588__ $$aDataset connected to Web of Science
000046543 650_7 $$2WoSType$$aJ
000046543 65320 $$2Author$$aIR spectra
000046543 65320 $$2Author$$aacetic acid
000046543 65320 $$2Author$$amethyl ester
000046543 65320 $$2Author$$adensity functional theory
000046543 65320 $$2Author$$abasis sets
000046543 7001_ $$0P:(DE-Juel1)VDB793$$aKoglin, E.$$b1$$uFZJ
000046543 7001_ $$0P:(DE-HGF)0$$aMeier, R. J.$$b2
000046543 773__ $$0PERI:(DE-600)1500818-6$$a10.1016/j.vibspec.2004.10.003$$gVol. 39, p. 15 - 22$$p15 - 22$$q39<15 - 22$$tVibrational spectroscopy$$v39$$x0924-2031$$y2005
000046543 8567_ $$uhttp://dx.doi.org/10.1016/j.vibspec.2004.10.003
000046543 909CO $$ooai:juser.fz-juelich.de:46543$$pVDB
000046543 9131_ $$0G:(DE-Juel1)FUEK257$$bEnvironment (Umwelt)$$kU01$$lChemie und Dynamik der Geo-Biosphäre$$vChemie und Dynamik der Geo-Biosphäre$$x0
000046543 9141_ $$y2005
000046543 915__ $$0StatID:(DE-HGF)0010$$aJCR/ISI refereed
000046543 9201_ $$0I:(DE-Juel1)VDB50$$d31.12.2006$$gICG$$kICG-IV$$lAgrosphäre$$x0
000046543 970__ $$aVDB:(DE-Juel1)73612
000046543 980__ $$aVDB
000046543 980__ $$aConvertedRecord
000046543 980__ $$ajournal
000046543 980__ $$aI:(DE-Juel1)IBG-3-20101118
000046543 980__ $$aUNRESTRICTED
000046543 981__ $$aI:(DE-Juel1)IBG-3-20101118