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Title: | Computational studies of atmospheric chemistry species .7. An ab-initio study of the N2…O2 heterodimer | Authors: | DEALMEIDA, WB SLANINA, Z |
Issue Date: | 1993 | Publisher: | ELSEVIER SCIENCE BV | Source: | THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 104(1). p. 77-87 | 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. | 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. | Document URI: | http://hdl.handle.net/1942/3664 | ISI #: | A1993MB74000008 | Type: | Journal Contribution |
Appears in Collections: | Non-affiliated authors |
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