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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3664

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
Citation: 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.
URI: http://hdl.handle.net/1942/3664
ISI #: A1993MB74000008
ISSN: 0166-1280
Type: Journal Contribution
Appears in Collections: Non-affiliated authors

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