Ab initio MP2, MCSCF and MR-SDCI study on the structure of O4 and comparison with the hypervalent CO3 and SO3 species

Enrique Ferreira, Patricia Gardiol, Ramón M. Sosa, Oscar N. Ventura

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Ab initio second-order Møller-Plesset (MP2), complete active space multiconfigurational SCF (CASSCF), multireference second-order perturbation theory (CASPT2) and multireference configuration interaction (MR-SDCI) calculations have been performed on the structure of O4 with D3h symmetry. The results have been compared with the hypervalent CO3 and SO3 molecules. It was found that the three molecules present two stable structures with symmetry C2v and D3h respectively. While most of the methods predict the former to be the most stable structure for CO3 - although CASPT2 and Davidson's correct MR-SDCI gave the opposite result - all methods predict the D3h structure as the global minimum for O4 and SO3. At the theoretical level employed here O4 is stable towards decomposition into O3(1A1) and O(3P) by more than 40 kcal mol-1, for which reason it is suggested that it should be observable among the products of the reaction of oxygen atoms with ozone molecules.

Original languageEnglish
Pages (from-to)63-68
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume335
Issue number1-3
DOIs
StatePublished - 30 May 1995
Externally publishedYes

Fingerprint

Dive into the research topics of 'Ab initio MP2, MCSCF and MR-SDCI study on the structure of O4 and comparison with the hypervalent CO3 and SO3 species'. Together they form a unique fingerprint.

Cite this