Density-functional study of the sign preference of the binding of 1-propanol to tungsten oxide seed particles

作者：Ruusuvuori Kai^*; Kurten Theo; Ortega Ismael K; Loukonen Ville; Toivola Martta; Kulmala Markku; Vehkamaki Hanna

来源：Computational and Theoretical Chemistry, 2011, 966(1-3): 322-327.

DOI：10.1016/j.comptc.2011.03.030

• Sign preference
• DFT
• Tungsten oxide
• 1-Propanol

The binding of 1-propanol to neutral and singly charged tungsten oxide seed particles was studied using quantum chemical methods. Three different density functionals and three basis sets were employed, and the results were compared with each other as well as with results previously published by other groups. Our results implicate a positive sign preference for all studied tungsten oxide species. Molecular structures obtained for pure tungsten oxide show good agreement with previous results.

• 出版日期2011-6