Potential energy surface and molecular dynamics simulation of gold(I) in liquid nitromethane
2009 (English)In: Journal of Molecular Liquids, ISSN 0167-7322, Vol. 147, no 1-2, 64-70 p.Article in journal (Refereed) Published
Potential energy functions for Au(I)-nitromethane (NM, CH3NO2) and NM-NM interactions were calculated by fitting analytical expressions to quantum chemically derived energies. These functions were then used in a molecular dynamics simulation of one Au(I) cation in 499 nitromethane molecules in the NVT ensemble at room temperature. A comparative simulation with a generic NM-NM potential energy function was also performed for comparison and gave the same results with respect to the calculated properties. It was found that the first solvation shell around the gold ion contains 9-10 nitromethane molecules in an environment with no strong symmetry. Complementary, cluster calculations on AuNMn+ were performed. The especially strong binding of nitromethane in AuNM2+ and the validity of the pair approximation are discussed.
Place, publisher, year, edition, pages
2009. Vol. 147, no 1-2, 64-70 p.
Au(I), Ion solvation, Nitromethane, Potential energy functions, Molecular dynamics simulations, Cluster calculations, Quantum chemistry, Solvation shell
IdentifiersURN: urn:nbn:se:uu:diva-148825DOI: 10.1016/j.molliq.2008.10.016ISI: 000266833400012OAI: oai:DiVA.org:uu-148825DiVA: diva2:403364