Gast ::
| Hauptseite > Publikationsdatenbank > Computational study of the infrared spectrum of acetic acid, its cyclic dimer, and its methyl ester > print |
| Hauptseite > Publikationsdatenbank > Computational study of the infrared spectrum of acetic acid, its cyclic dimer, and its methyl ester > print |
| 001 | 46543 | ||
| 005 | 20180210131300.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1016/j.vibspec.2004.10.003 |
| 024 | 7 | _ | |2 WOS |a WOS:000231582400002 |
| 037 | _ | _ | |a PreJuSER-46543 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 084 | _ | _ | |2 WoS |a Chemistry, Analytical |
| 084 | _ | _ | |2 WoS |a Chemistry, Physical |
| 084 | _ | _ | |2 WoS |a Spectroscopy |
| 100 | 1 | _ | |a Lewandowski, H. |b 0 |u FZJ |0 P:(DE-Juel1)129496 |
| 245 | _ | _ | |a Computational study of the infrared spectrum of acetic acid, its cyclic dimer, and its methyl ester |
| 260 | _ | _ | |a Amsterdam [u.a.] |b Elsevier Science |c 2005 |
| 300 | _ | _ | |a 15 - 22 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Vibrational Spectroscopy |x 0924-2031 |0 10442 |v 39 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a The 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. |
| 536 | _ | _ | |a Chemie und Dynamik der Geo-Biosphäre |c U01 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK257 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 653 | 2 | 0 | |2 Author |a IR spectra |
| 653 | 2 | 0 | |2 Author |a acetic acid |
| 653 | 2 | 0 | |2 Author |a methyl ester |
| 653 | 2 | 0 | |2 Author |a density functional theory |
| 653 | 2 | 0 | |2 Author |a basis sets |
| 700 | 1 | _ | |a Koglin, E. |b 1 |u FZJ |0 P:(DE-Juel1)VDB793 |
| 700 | 1 | _ | |a Meier, R. J. |b 2 |0 P:(DE-HGF)0 |
| 773 | _ | _ | |a 10.1016/j.vibspec.2004.10.003 |g Vol. 39, p. 15 - 22 |p 15 - 22 |q 39<15 - 22 |0 PERI:(DE-600)1500818-6 |t Vibrational spectroscopy |v 39 |y 2005 |x 0924-2031 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1016/j.vibspec.2004.10.003 |
| 909 | C | O | |o oai:juser.fz-juelich.de:46543 |p VDB |
| 913 | 1 | _ | |k U01 |v Chemie und Dynamik der Geo-Biosphäre |l Chemie und Dynamik der Geo-Biosphäre |b Environment (Umwelt) |0 G:(DE-Juel1)FUEK257 |x 0 |
| 914 | 1 | _ | |y 2005 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 920 | 1 | _ | |k ICG-IV |l Agrosphäre |d 31.12.2006 |g ICG |0 I:(DE-Juel1)VDB50 |x 0 |
| 970 | _ | _ | |a VDB:(DE-Juel1)73612 |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a ConvertedRecord |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a I:(DE-Juel1)IBG-3-20101118 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)IBG-3-20101118 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|