Computational studies of open-shell phosphorus oxyacids. Cheletropic reaction of PO2 with H2

Christopher J. Cramer, George R. Famini

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

Correlated, spin-unrestricted, electronic structure calculations have been performed for intermediates in the cheletropic reaction of phosphorus dioxide and hydrogen. The reaction involves a change of electronic state and has the high barrier expected for such a symmetry-forbidden, thermal process. The activation energy required by the ground state reactants is between 63 and 82 kcal/mol. However, the reaction of hydrogen with 2Πu PO2 is predicted to have no barrier.

Original languageEnglish (US)
Pages (from-to)405-409
Number of pages5
JournalChemical Physics Letters
Volume169
Issue number5
DOIs
StatePublished - Jun 15 1990

Fingerprint Dive into the research topics of 'Computational studies of open-shell phosphorus oxyacids. Cheletropic reaction of PO<sub>2</sub> with H<sub>2</sub>'. Together they form a unique fingerprint.

Cite this