COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .13. AN AB-INITIO CORRELATED STUDY OF STRUCTURE, ENERGETICS AND VIBRATIONS OF (O2)2(ALPHA)

Citation
F. Uhlik et al., COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .13. AN AB-INITIO CORRELATED STUDY OF STRUCTURE, ENERGETICS AND VIBRATIONS OF (O2)2(ALPHA), Journal of molecular structure. Theochem, 104(3), 1993, pp. 273-276
Citations number
31
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
104
Issue
3
Year of publication
1993
Pages
273 - 276
Database
ISI
SICI code
0166-1280(1993)104:3<273:CSOACS>2.0.ZU;2-1
Abstract
The structure, energetics and harmonic vibrations of (O2)2 have been c omputed at a correlated ab initio level. The lowest potential energy s tructure found exhibits a linear form; the other two local energy mini ma belong to C2v (T-shaped) and C2h (rhomboid) symmetries. The stabili zation energy for the linear form (4.8 kJ mol-1) is reduced by an esti mate of the basis set superposition error of 0.6 kJ mol-1. The study s upplies a consistent set of information for dimer stability evaluation s.