| | 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 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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| default:Reihe_A/47/ZNA-1992-47a-0614.pdf | | | | Identifier
| ZNA-1992-47a-0614 | | | | Volume
| 47 | |
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