Ontology highlight
ABSTRACT:
SUBMITTER: Morrell TE
PROVIDER: S-EPMC2861715 | biostudies-literature | 2010 Apr
REPOSITORIES: biostudies-literature
Morrell Thomas E TE Shields George C GC
The journal of physical chemistry. A 20100401 12
A mixed molecular dynamics/quantum mechanics model has been applied to the ammonium/water clustering system. The use of the high level MP2 calculation method and correlated basis sets, such as aug-cc-pVDZ and aug-cc-pVTZ, lends confidence in the accuracy of the extrapolated energies. These calculations provide electronic and free energies for the formation of clusters of ammonium and 1-10 water molecules at two different temperatures. Structures and thermodynamic values are in good agreement wit ...[more]