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

Christopher J. Cramer; George R. Famini

doi:10.1016/0009-2614(90)87067-2

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

Christopher J. Cramer
, George R. Famini

Administration (CSENG)

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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 ²Π_u PO₂ is predicted to have no barrier.

Original language	English (US)
Pages (from-to)	405-409
Number of pages	5
Journal	Chemical Physics Letters
Volume	169
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(90)87067-2
State	Published - Jun 15 1990

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10.1016/0009-2614(90)87067-2

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title = "Computational studies of open-shell phosphorus oxyacids. Cheletropic reaction of PO2 with H2",

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.",

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pages = "405--409",

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T1 - Computational studies of open-shell phosphorus oxyacids. Cheletropic reaction of PO2 with H2

AU - Cramer, Christopher J.

AU - Famini, George R.

PY - 1990/6/15

Y1 - 1990/6/15

N2 - 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.

AB - 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.

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UR - https://www.scopus.com/pages/publications/44949269327#tab=citedBy

U2 - 10.1016/0009-2614(90)87067-2

DO - 10.1016/0009-2614(90)87067-2

M3 - Article

AN - SCOPUS:44949269327

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EP - 409

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

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

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