| dc.creator | Hase, Y | |
| dc.date | 1995 | |
| dc.date | DEC | |
| dc.date | 2014-12-16T11:34:37Z | |
| dc.date | 2015-11-26T17:04:59Z | |
| dc.date | 2014-12-16T11:34:37Z | |
| dc.date | 2015-11-26T17:04:59Z | |
| dc.date.accessioned | 2018-03-28T23:53:19Z | |
| dc.date.available | 2018-03-28T23:53:19Z | |
| dc.identifier | Spectrochimica Acta Part A-molecular And Biomolecular Spectroscopy. Pergamon-elsevier Science Ltd, v. 51, n. 14, n. 2561, n. 2573, 1995. | |
| dc.identifier | 1386-1425 | |
| dc.identifier | WOS:A1995TP60200016 | |
| dc.identifier | 10.1016/0584-8539(95)01496-9 | |
| dc.identifier | http://www.repositorio.unicamp.br/jspui/handle/REPOSIP/57920 | |
| dc.identifier | http://www.repositorio.unicamp.br/handle/REPOSIP/57920 | |
| dc.identifier | http://repositorio.unicamp.br/jspui/handle/REPOSIP/57920 | |
| dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1279467 | |
| dc.description | The complete harmonic force constants of acetamide have been evaluated by ab initio calculations at the Hartree-Fock level with the 4-31G(d) basis set. The force field was scaled to compensate for the systematic overestimations of the Hartree-Fock-level force constants by empirical factors using the matrix isolation IR spectra of CH3CONH2 and CD3CONH2. A normal coordinate treatment has been carried out with the scaled force field to analyze the vibrational spectra of CH3CONH2. A normal coordinate treatment has been carried out with the scaled force field to analyze the vibrational spectra of CH3COND2, cis-CH3CONHD and trans-CH3CONHD. The effect of cis/trans isomerism of CH3CONHD on the fundamental bands was well reproduced by the calculations. The fundamental vibrations were also predicted for CD3COND2, cis-CD3CONHD and trans-CD3CONHD. | |
| dc.description | 51 | |
| dc.description | 14 | |
| dc.description | 2561 | |
| dc.description | 2573 | |
| dc.language | en | |
| dc.publisher | Pergamon-elsevier Science Ltd | |
| dc.publisher | Oxford | |
| dc.publisher | Inglaterra | |
| dc.relation | Spectrochimica Acta Part A-molecular And Biomolecular Spectroscopy | |
| dc.relation | Spectroc. Acta Pt. A-Molec. Biomolec. Spectr. | |
| dc.rights | fechado | |
| dc.rights | http://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy | |
| dc.source | Web of Science | |
| dc.subject | Microwave-spectrum | |
| dc.title | Theoretical study of the force field and vibrational assignments of acetamide and deuterated analogues | |
| dc.type | Artículos de revistas | |
