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'Vibrational Spectrum' in keywords Facet   Publication Year 1992  [X]
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1Author    Martin Ystenes, Wolfgang Brockner, Frank MenzelRequires cookie*
 Title    Scaled Quantum Mechanical (SQM) Force Field Calculations of the Hexathiometadiphosphate Anion P 2 SG ~  
 Abstract    By ab initio quantum mechanical calculations on P 2 S^ -its equilibrium energy, geometry and vibrational frequencies along with their PED values have been obtained. The basis sets STO-5G, 6-31G, STO-5G* and 6-31G* were employed, and force field calculations were carried out at the STO-5G and the STO-5G* levels. The calculations show that the assignment for some bands between 180 and 260 cm " 1 should be corrected. Two scaling factors were needed to fit the calculated frequencies with the observed frequencies within a deviation of less then 20 cm " 1 for all vibrations, with the exception of v 6 (B lg). The calculated frequency of this vibration is very dependent on the polarization functions, and use of STO-2G for the 3d-orbitals corrects most of the deviation. STO-5G* and 6-31G* both give a good description of the geometry of the title ion, although STO-5G* yields a 0.04 Ä too short terminal P-S distance. 
  Reference    Z. Naturforsch. 47a, 614—618 (1992); received February 12 1992 
  Published    1992 
  Keywords    Vibrational spectrum, Force field, Thiophosphate, P 2 S£ - 
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 TEI-XML for    default:Reihe_A/47/ZNA-1992-47a-0614.pdf 
 Identifier    ZNA-1992-47a-0614 
 Volume    47