Manyhyphen;body effects in tetrahedral water clusters

摘要

Manyhyphen;body contributions to the energies, forces, electron densities, dipole moments, and Mulliken charges for a water molecule bound in a tetrahedral environment have been calculated byabinitioSCF methods. An (H2O)5and two oplus;2+2sdot;H2O complexes have been investigated. Nonadditive effects in the energies can to a large part be explained on the basis of the electron redistribution for interacting pairs, while nonadditive effects in the electron rearrangement were found to be small. Fourhyphen; and fivehyphen;body corrections to all the pentamer properties calculated were found to be small.