Basis Set Dependence of Phosphate Frequencies in Density Functional Theory Calculations
2012 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 112, no 11, 2435-2439 p.Article in journal (Refereed) Published
The addition of extravalence, polarization and diffuse functions, were studied in order to conclude how they affect the PO stretching frequencies of several biological relevant phosphate molecules. The results show that the polarization and the diffuse functions have opposite effects on the frequencies: the polarization functions downshift while the diffuse functions upshift the frequencies. The effect of the valence functions was more difficult to interpret. The effect of the conductor-like screening model (CPCM)-continuum model was also studied. The results show that the CPCM-continuum model has a substantial effect on the frequencies for these small molecules. The continuum model's efficiency is mainly due to its effect on the geometries and not on the frequencies.
Place, publisher, year, edition, pages
2012. Vol. 112, no 11, 2435-2439 p.
phosphate, frequencies, B3LYP, basis set, DFT
Research subject Biophysics
IdentifiersURN: urn:nbn:se:su:diva-65012DOI: 10.1002/qua.23182ISI: 000303198100012OAI: oai:DiVA.org:su-65012DiVA: diva2:460511