| dc.creator | Hase, Y | |
| dc.date | 2003 | |
| dc.date | 2014-11-19T13:57:17Z | |
| dc.date | 2015-11-26T17:06:31Z | |
| dc.date | 2014-11-19T13:57:17Z | |
| dc.date | 2015-11-26T17:06:31Z | |
| dc.date.accessioned | 2018-03-28T23:54:59Z | |
| dc.date.available | 2018-03-28T23:54:59Z | |
| dc.identifier | Spectroscopy Letters. Marcel Dekker Inc, v. 36, n. 3, n. 227, n. 237, 2003. | |
| dc.identifier | 0038-7010 | |
| dc.identifier | WOS:000185157400004 | |
| dc.identifier | 10.1081/SL-120024355 | |
| dc.identifier | http://www.repositorio.unicamp.br/jspui/handle/REPOSIP/58668 | |
| dc.identifier | http://www.repositorio.unicamp.br/handle/REPOSIP/58668 | |
| dc.identifier | http://repositorio.unicamp.br/jspui/handle/REPOSIP/58668 | |
| dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1279875 | |
| dc.description | Quantum chemical ab initio calculations at the Moller-Plesset 2 level of theory were performed on the hydroxytrifluoroborate anion, BF3OH-, with the aim to assign the infrared and Raman spectra of K[BF3OH]. The frequencies calculated for the normal species, (BF3OH-)-B-11, were compared with experimental values. The force constants computed with the 6-31++G(d,p) basis set were employed to evaluate the frequencies of the isotopomers, (BF3OH-)-B-10, (BF3OD-)-B-10 and (BF3OD-)-B-11. The result was used to identify the B-10/B-11 isotope-shifted bands due to the co-presence of the two boron isotopes with natural abundance. Prediction of the fundamental vibrations of the deuterium-substituted analogues was performed to classify the hydroxyl group modes and the BF3O skeleton modes. | |
| dc.description | 36 | |
| dc.description | 3 | |
| dc.description | 227 | |
| dc.description | 237 | |
| dc.language | en | |
| dc.publisher | Marcel Dekker Inc | |
| dc.publisher | New York | |
| dc.publisher | EUA | |
| dc.relation | Spectroscopy Letters | |
| dc.relation | Spectr. Lett. | |
| dc.rights | fechado | |
| dc.source | Web of Science | |
| dc.subject | hydroxytrifluoroborate anion | |
| dc.subject | MP2 frequencies | |
| dc.subject | vibrational isotopic effect | |
| dc.subject | Potassium | |
| dc.subject | Crystal | |
| dc.subject | Sodium | |
| dc.subject | Raman | |
| dc.title | Quantum chemical calculations and vibrational spectra of the hydroxytrifluoroborate anion | |
| dc.type | Artículos de revistas | |
