A new intermolecular polarizable potential for cis-formic acid. Introduction of many-body interactions in condensed phases

摘要: Abstract An HCOOH–HCOOH intermolecular potential that includes many-body effects intended for computations of large clusters formic acid and simulations in the liquid phase was constructed from monomer properties ab initio calculations. The accurately predicts minimum energies dimer. Predictions are also given compared with calculations trimer tetramer. results suggest lowest-energy structure consists a cycle formed via hydrogen bonds folds as two parallel chains linked at one end. Simulated consisting small molecular chains. Most likely, omission induction will to less structured liquid.