Rotational Barrier and Electronic Structure of Monomethylphosphine from Ab Initio LCAO–MO–SCF Calculations
- 1 February 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 56 (3) , 1284-1289
- https://doi.org/10.1063/1.1677360
Abstract
Ab initio LCAO–MO–SCF calculations have been carried out on three conformations of monomethyl‐phosphine, CH3PH2, using an uncontracted, moderate‐sized Gaussian basis set, with and without d orbitals. The relative stability of the three forms (staggered, semieclipsed, and eclipsed) was studied. The effect of allowing d character to the phosphorus atom in this molecule was investigated in detail, with special reference to the carbon–phosphorus bond. Three‐dimensional electron‐density plots are presented and discussed in this context.Keywords
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