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Journal Article

Theoretical study of the harmonic and anharmonic force fields of phosphorus pentafluoride

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Citation

Breidung, J., & Thiel, W. (1994). Theoretical study of the harmonic and anharmonic force fields of phosphorus pentafluoride. Journal of Molecular Structure, 320, 39-47. doi:10.1016/0022-2860(93)08003-M.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0028-1217-7
Abstract
The harmonic force field of PF5 is calculated at the ab initio SCF (self-consistent field) level and at the correlated MP2 level (second-order Møller-Plesset perturbation theory) using triple-zeta basis sets with multiple polarization functions (up to f functions at phosphorus). The ab initio results support the validity of a previous harmonic force field which has been refined with respect to experimental data while constraining certain off-diagonal force constants to scaled SCF values. The anharmonic force field of PF5 is obtained from ab initio SCF calculations. The theoretical anharmonic spectroscopic constants agree reasonably well with the experimental data that are available. Many unknown spectroscopic constants are predicted.