 1  Author
 Martin Ystenes, Wolfgang Brockner, Frank Menzel  Requires 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 STO5G, 631G, STO5G* and 631G* were employed, and force field calculations were carried out at the STO5G and the STO5G* 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 STO2G for the 3dorbitals corrects most of the deviation. STO5G* and 631G* both give a good description of the geometry of the title ion, although STO5G* yields a 0.04 Ä too short terminal PS 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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 ZNA199247a0614    Volume
 47  
