Large basis set, well-correlated ab initio electronic structure calculations have been performed on the H3PO isomers, phosphine oxide and phosphinic acid. The difference in equilibrium stabilities is less than 3 kcal mol and the barrier to unimolecular rearrangement was found to be 68 kcal mol.
Bibliographical noteFunding Information:
Dr. Shi-yi Liu is thankedfo r her advicea ndf or her assistancteo oneo f us (CJC) in carryingo ut thec al-culationsT. his work wass upportedin part by NSF grantst o CED (CHE84-19496)a nd to SED (CHE-8451321).