Geometry and vibrations of N-methylpyrrole in the S-0 state studied by dispersed fluorescence spectroscopy and ab initio calculations
| dc.contributor.author | Biswas, N. | en |
| dc.contributor.author | Wategaonkar, S. | en |
| dc.contributor.author | Philis, J. G. | en |
| dc.date.accessioned | 2015-11-24T18:27:43Z | |
| dc.date.available | 2015-11-24T18:27:43Z | |
| dc.identifier.issn | 0301-0104 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/16082 | |
| dc.rights | Default Licence | - |
| dc.subject | internal-rotation | en |
| dc.subject | coupling-constants | en |
| dc.subject | pyrrole | en |
| dc.subject | spectrum | en |
| dc.subject | barrier | en |
| dc.subject | furan | en |
| dc.title | Geometry and vibrations of N-methylpyrrole in the S-0 state studied by dispersed fluorescence spectroscopy and ab initio calculations | en |
| heal.abstract | A number of vibrational frequencies in the ground state of N-methylpyrrole (C4H4NCH3) have been determined via laser-induced dispersed fluorescence spectra recorded under jet-cooled conditions. Eight vibronic levels of the symmetry forbidden 3s(A(2))S-1 <-- (A(1))S-0 Rydberg transition were pumped including the methyl rotor levels 2e', 3+, 3- and 4e'. The DF spectra provided a detailed look of the S-1-S-0 inducing modes. The geometrical structure and the vibrational modes of NMP in the So electronic state have been calculated at the DFT and MP2 level using two basis sets, 6-311G** and D95++. The barrier for the methyl group rotation is also calculated. (C) 2003 Elsevier Science B.V. All rights reserved. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | Doi 10.1016/S0301-0104(03)00299-4 | - |
| heal.identifier.secondary | <Go to ISI>://000184681900010 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S0301010403002994/1-s2.0-S0301010403002994-main.pdf?_tid=c3249c20187f87014e81c4ebbdf480cd&acdnat=1334231880_b601c5e638dbcf02572542494bef3ba5 | - |
| heal.journalName | Chemical Physics | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2003 | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Επιστημών και Τεχνολογιών. Τμήμα Βιολογικών Εφαρμογών και Τεχνολογιών | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
Αρχεία
Φάκελος/Πακέτο αδειών
1 - 1 of 1
Φόρτωση...
- Ονομα:
- license.txt
- Μέγεθος:
- 1.74 KB
- Μορφότυπο:
- Item-specific license agreed upon to submission
- Περιγραφή: