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https://dspace.ffh.bg.ac.rs/handle/123456789/1431
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Perić, Miljenko | en_US |
dc.contributor.author | Mladenović, Mirjana | en_US |
dc.contributor.author | Peyerimhoff, Sigrid D. | en_US |
dc.contributor.author | Buenker, Robert J. | en_US |
dc.date.accessioned | 2022-12-21T15:48:48Z | - |
dc.date.available | 2022-12-21T15:48:48Z | - |
dc.date.issued | 1983-12-15 | - |
dc.identifier.issn | 0301-0104 | en |
dc.identifier.uri | https://dspace.ffh.bg.ac.rs/handle/123456789/1431 | - |
dc.description.abstract | The results of an ab initio SCF + CI calculation of the potential surface for the reaction HNC ⇌ HCN are presented. The approximative minimum-energy path is obtained minimizing the energy with respect to both stretching coordinates for a number of values of the bending coordinate θ. This potential curve is corrected by adding the zero-point energies corresponding to the stretching vibrations, assuming them to be θ dependent. The corresponding vibrational-rotational energy levels and wavefunctions are calculated using an appropriate vibration-rotation hamiltonian whereby the potential- and kinetic-energy terms, as well as the wavefunctions are represented by Fourier series in θ. © 1983. | en |
dc.relation.ispartof | Chemical Physics | en |
dc.title | Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1016/0301-0104(83)85237-9 | - |
dc.identifier.scopus | 2-s2.0-0000484596 | - |
dc.identifier.url | https://api.elsevier.com/content/abstract/scopus_id/0000484596 | - |
dc.relation.firstpage | 317 | en |
dc.relation.lastpage | 336 | en |
dc.relation.issue | 3 | en |
dc.relation.volume | 82 | en |
item.openairetype | Article | - |
item.fulltext | No Fulltext | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | none | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.orcid | 0000-0001-6673-3811 | - |
Appears in Collections: | Journal Article |
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