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http://hdl.handle.net/1942/3664
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | DEALMEIDA, WB | - |
dc.contributor.author | SLANINA, Z | - |
dc.date.accessioned | 2007-11-29T12:07:48Z | - |
dc.date.available | 2007-11-29T12:07:48Z | - |
dc.date.issued | 1993 | - |
dc.identifier.citation | THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 104(1). p. 77-87 | - |
dc.identifier.issn | 0166-1280 | - |
dc.identifier.uri | http://hdl.handle.net/1942/3664 | - |
dc.description.abstract | The singlet and triplet potential energy surfaces for the N2...O2 heterodimer have been investigated at the Hartree-Fock level of theory employing the 4-31 G and 6-31 + G* basis sets. Four stationary points exhibiting linear, T-shaped and parallel symmetric configurations have been located and characterized according to the eigenvalues of the Hessian matrix. Electron correlation effects, which play a fundamental role for weakly bound complexes, have been accounted for at the Moller-Plesset second-order perturbation theory (MP2) level with the 6-31 + G* basis set. The triplet N2...O2 heterodimers are predicted to be stable bound systems, with the singlet complexes being unstable with respect to the isolated monomer subunits. | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | Computational studies of atmospheric chemistry species .7. An ab-initio study of the N2…O2 heterodimer | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 87 | - |
dc.identifier.issue | 1 | - |
dc.identifier.spage | 77 | - |
dc.identifier.volume | 104 | - |
local.format.pages | 11 | - |
dc.description.notes | LIMBURGS UNIV CTR,DEPT SBG SCHEIKUNDE,B-3590 DIEPENBEEK,BELGIUM.DEALMEIDA, WB, UFMG,ICEX,DEPT QUIM,CP 702,BR-30161 BELO HORIZON,MG,BRAZIL. | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.isi | A1993MB74000008 | - |
item.fulltext | No Fulltext | - |
item.accessRights | Closed Access | - |
item.contributor | DEALMEIDA, WB | - |
item.contributor | SLANINA, Z | - |
item.fullcitation | DEALMEIDA, WB & SLANINA, Z (1993) Computational studies of atmospheric chemistry species .7. An ab-initio study of the N2…O2 heterodimer. In: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 104(1). p. 77-87. | - |
Appears in Collections: | Non-affiliated authors |
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