Structures, energies, vibrational spectra, and electronic properties of water monomer to decamer

By H. Lee, S. Suh, Jin Yong Lee, P. Tarakeshwar, Kwang S. Kim. 2000

229 citations recorded by the source corpus.

The correlation of various properties of water clusters (H2O)n=1–10 to the cluster size has been investigated using extensive ab initio calculations. Since the transition from two dimensional (2-D) (from the dimer to pentamer) to 3-D structures (for clusters larger than the hexamer) is reflected in the hexamer region, the hexamer can exist in a number of isoenergetic conformers. The wide-ranging zero-point vibrational effects of the water clusters having dangling H atoms on the conformational stability by the O–H flapping or proton tunneling through a small barrier (∼0.5 kcal/mol) between two different orientations of each dangling H atom are not large (∼0.1) kcal/mol). Large dipole moments (>2.5 D) are found in the dimer and decamer, and significant dipole moments (∼2 D) are observed in the monomer, hexamer, and nonamer. The polarization per unit monomer rapidly increases with an increasing size of the cluster. However, this increase tapers down beyond the tetramer. The O–H vibrational frequencies serve ...

Subfields: Atomic and Molecular Physics, and Optics, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/d4d0212ed8a57530a93bcdf12cd16c6040844ad4