Ab initio study of FH–PH3 and ClH–PH3 including the effects of electron correlation

Authors

Z. Latajka
Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Journal of Chemical Physics

Publication Date

1984

Volume

81

First Page

2713

Last Page

2716

Abstract

Ab initio calculations are carried out for FH–PH₃ and ClH–PH₃ using a basis set including two sets of polarization functions. Electron correlation is incorporated via Møller–Plesset perturbation theory to second and (in part) to third orders. The basis set is tested and found to produce satisfactory treatments of subsystem properties including geometries and dipole moments as well as the proton affinity and inversion barrier of PH₃. Electron correlation is observed to markedly enhance the interaction between PH₃ and the hydrogen halides. Its contribution to the complexation energy is 30% for FH–PH₃ and 50% for ClH–PH₃. Moreover, the equilibrium geometries of the complexes at correlated levels are quite different than SCF structures.

Comments

Originally published by American Institute of Physics in the Journal of Chemical Physics.

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Recommended Citation

Ab initio study of FH--PH[sub 3] and ClH--PH[sub 3] including the effects of electron correlation Z. Latajka and Steve Scheiner, J. Chem. Phys. 81, 2713 (1984), DOI:10.1063/1.447982