Issue 9, 2005

Binding energies, vibrations and structural characteristics of small polyphosphorus molecules from quantum chemical computations

Abstract

A systematic search for a quick and cost-effective theoretical method suitable for simultaneous studies of the structures, spectra and atomization energies of polyphosphorus compounds has been performed. It is demonstrated that density functional theory in BPW91/cc-pVTZ formulation provides a reasonable description of small Pn (n = 2, 3, 4, 6) clusters and PnRm molecules (R = H, C(SiH3)3, n = 1, 2; m = 1, 2, 4), close to that achieved by far more expensive coupled cluster calculations. In order to assign intrinsic PP bond strengths compliance matrices have been calculated. It is shown that compliance constants of PP bonds provide a unique tool for assigning individual mechanical bond strengths in small cluster systems.

Graphical abstract: Binding energies, vibrations and structural characteristics of small polyphosphorus molecules from quantum chemical computations

Additions and corrections

Article information

Article type
Paper
Submitted
26 Nov 2004
Accepted
24 Mar 2005
First published
06 Apr 2005

Dalton Trans., 2005, 1701-1706

Binding energies, vibrations and structural characteristics of small polyphosphorus molecules from quantum chemical computations

S. Katsyuba, R. Schmutzler and J. Grunenberg, Dalton Trans., 2005, 1701 DOI: 10.1039/B417922F

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