Please use this identifier to cite or link to this item:
https://dspace.ffh.bg.ac.rs/handle/123456789/1342| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Perić, Miljenko | en_US |
| dc.contributor.author | Krmar, Marija | en_US |
| dc.contributor.author | Radić-Perić, Jelena | en_US |
| dc.contributor.author | Hanrath, Michael | en_US |
| dc.date.accessioned | 2022-12-21T15:48:39Z | - |
| dc.date.available | 2022-12-21T15:48:39Z | - |
| dc.date.issued | 2000-01-01 | - |
| dc.identifier.issn | 0022-2852 | en |
| dc.identifier.uri | https://dspace.ffh.bg.ac.rs/handle/123456789/1342 | - |
| dc.description.abstract | Large-scale CI calculations are carried out to obtain accurate potential energy surfaces for the ··· πg2 manifold (Χ3Σg−, 11Δg, 11Σg+) of electronic states of NCN. Separation of the low-lying singlet states from the triplet ground state is computed in close agreement with the results of a recent photoelectron study by T. R. Taylor, R. T. Bise, K. R. Asmis, and D. M. Neumark [Chem. Phys. Lett. 301, 413-416 (1999)]. Vibronic coupling (Renner-Teller effect) in the 11Δg state is studied by means of a perturbative and a variational approach. Results of the present ab initio study confirm explicitly the ρ4 dependence postulated for the splitting of bending potential curves in Δ electronic states at small deviations from linearity. © 2000 Academic Press. | en |
| dc.relation.ispartof | Journal of Molecular Spectroscopy | en |
| dc.title | Ab initio investigation of the ··· π<inf>g</inf><sup>2</sup> (Χ<sup>3</sup>Σ<inf>g</inf><sup>−</sup>, 1<sup>1</sup>Δ<inf>g</inf>, 1<sup>1</sup>Σ<inf>g</inf><sup>+</sup>) electronic states of ncn study of the renner-teller effect in the 1<sup>1</sup>Δ<inf>g</inf> state | en_US |
| dc.type | Article | en_US |
| dc.identifier.doi | 10.1006/jmsp.2000.8222 | - |
| dc.identifier.scopus | 2-s2.0-0034352239 | - |
| dc.identifier.url | https://api.elsevier.com/content/abstract/scopus_id/0034352239 | - |
| dc.relation.firstpage | 226 | en |
| dc.relation.lastpage | 234 | en |
| dc.relation.issue | 2 | en |
| dc.relation.volume | 204 | en |
| item.fulltext | No Fulltext | - |
| item.grantfulltext | none | - |
| item.openairetype | Article | - |
| item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
| item.cerifentitytype | Publications | - |
| crisitem.author.orcid | 0000-0001-6673-3811 | - |
| Appears in Collections: | Journal Article | |
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