Original scientific paper

Bond Energies of Nitrogen and Phosphorous Hydrides and Fluorides

J. Berkowitz ; Argonne National Laboratory, Argonne, IL 60439, U.S.A.
S. T. Gibson ; Argonne National Laboratory, Argonne, IL 60439, U.S.A.
J. P. Greene ; Argonne National Laboratory, Argonne, IL 60439, U.S.A.
O. M. Nešković ; Argonne National Laboratory, Argonne, IL 60439, U.S.A.
B. Ruščić ; Argonne National Laboratory, Argonne, IL 60439, U.S.A.

Abstract

Recent measurements of bond energies in the N-Hn and P-Hn systems by photoionization mass spectrometry are compared with modern ab initio calculations and a semi-empirical theory. Good agreement is noted, providing confirmation for the level of accuracy of the ab initio calculations, and for the essential correctness of the semi-empirical parametrization. However, the N-Fn and P-Fn systems, also measured, are currently beyond the capabilities of such high quality ab initio calculations, and the trend s observed in the bond energica indicate that other parametrizations are necessary in the semi-empirical approach.

Keywords

Hrčak ID:

177282

URI

https://hrcak.srce.hr/177282

Publication date:

25.7.1986.

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