Binding energies, vibrations and structural characteristics of small polyphosphorus molecules from quantum chemical computations.
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.
Katsyuba
Sergey
S
A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Scientific Centre, Russian Academy of Sciences, 420088 Kazan, Arbuzov str. 8, Russia. katsyuba@iopc.knc.ru
Schmutzler
Reinhard
R
Grunenberg
Joerg
J