Abstract
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.
Original language | English (US) |
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Pages (from-to) | 17-21 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 136 |
Issue number | 1 |
DOIs | |
State | Published - Apr 24 1987 |
Externally published | Yes |
Bibliographical note
Funding 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).