Electronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrations of Ground and Excited states of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene, Cyanodiacetylene, and Dicyanoacetylene
| dc.contributor.author | Fischer, Gad | |
| dc.contributor.author | Ross, I | |
| dc.date.accessioned | 2015-12-13T22:35:04Z | |
| dc.date.available | 2015-12-13T22:35:04Z | |
| dc.date.issued | 2003 | |
| dc.date.updated | 2015-12-11T09:25:29Z | |
| dc.description.abstract | The predictive reliability of calculations of the excitation energies, geometries, and vibration frequencies for the lower singlet states of NCCCCN is tested by similar calculations on well-characterized states of HCCCCH, HCCCN, NCCN, HCCCCCCH, and HCCCCCN. Their performance encourages confidence in the predictions for the so far unanalyzed first singlet transition of NCCCCN. | |
| dc.identifier.issn | 1089-5639 | |
| dc.identifier.uri | http://hdl.handle.net/1885/76415 | |
| dc.publisher | American Chemical Society | |
| dc.source | Journal of Physical Chemistry A | |
| dc.subject | Keywords: Cyanoacetylene; Cyanodiacetylene; Cyanogen; Diacetylene; Dicyanoacetylene; Excitation energy; Triacetylene; Calculations; Electron absorption; Ground state; Molecular orientation; Molecular vibrations; Organic compounds; Electron transitions | |
| dc.title | Electronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrations of Ground and Excited states of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene, Cyanodiacetylene, and Dicyanoacetylene | |
| dc.type | Journal article | |
| local.bibliographicCitation.lastpage | 10636 | |
| local.bibliographicCitation.startpage | 10631 | |
| local.contributor.affiliation | Fischer, Gad, College of Physical and Mathematical Sciences, ANU | |
| local.contributor.affiliation | Ross, I, College of Physical and Mathematical Sciences, ANU | |
| local.contributor.authoremail | repository.admin@anu.edu.au | |
| local.contributor.authoruid | Fischer, Gad, u8505885 | |
| local.contributor.authoruid | Ross, I, u4028231 | |
| local.description.notes | Imported from ARIES | |
| local.description.refereed | Yes | |
| local.identifier.absfor | 030606 - Structural Chemistry and Spectroscopy | |
| local.identifier.ariespublication | MigratedxPub5225 | |
| local.identifier.citationvolume | 107 | |
| local.identifier.doi | 10.1021/jp034966j | |
| local.identifier.scopusID | 2-s2.0-0346885740 | |
| local.identifier.uidSubmittedBy | Migrated | |
| local.type.status | Published Version |