Scaled quantum mechanical (SQM) calculations and vibrational analyses of the cage-like molecules P4S3, As4Se3, P4Se3, As4S3, and PAs3S3
1993; Elsevier BV; Volume: 5; Issue: 2 Linguagem: Inglês
10.1016/0924-2031(93)87068-5
ISSN1873-3697
AutoresMartin Ystenes, Wolfgang Brockner, Frank Menzel,
Tópico(s)Crystal Structures and Properties
ResumoGeometry, vibrational frequencies, IR intensities and potential energy distribution are calculated for P4S3 at the SCF/6–31G* level. With one scaling factor all observed frequencies are modelled with an accuracy of ± 1%, and a revised assignment is proposed. Transfer of the P4S3 force field to P4S3, As4Se3, As4S3, and PAs3S3 and rescaling yields a good fit for all these compounds. Where more than one scaling factor is needed, the different scaling factors are explainable. Revised assignments and potential energy distribution data are given for all these compounds. STO-3G* calculations give a poorer fit for P4S3, but with separate scaling of stretching and bending force constants a good fit is obtained.
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