TY - JOUR
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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U2 - 10.1016/0009-2614(90)87067-2
DO - 10.1016/0009-2614(90)87067-2
M3 - Article
AN - SCOPUS:44949269327
SN - 0009-2614
VL - 169
SP - 405
EP - 409
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5
ER -