English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

A potential function is presented for describing a system of flexible H$_2$Omolecules based on the single center multipole expansion (SCME) of theelectrostatic interaction. The model, referred to as SCME/f, includes thevariation of the molecular quadrupole moment as well as the dipole moment withchanges in bond length and angle so as to reproduce results of high levelelectronic structure calculations. The multipole expansion also includes fixedoctupole and hexadecapole moments, as well as anisotropic dipole-dipole,dipole-quadrupole and quadrupole-quadrupole polarizability tensors. The modelcontains five adjustable parameters related to the repulsive interaction anddamping functions in the electrostatic and dispersion interactions. Theirvalues are adjusted to reproduce the lowest energy isomers of small clusters,(H$_2$O)$_n$ with $n=2-6$, as well as measured properties of the ice Ihcrystal. Subsequent calculations of the energy difference between the variousisomer configurations of the clusters show that SCME/f gives good agreementwith results of electronic structure calculations and represents a significantimprovement over the previously presented rigid SCME potential function.Analysis of the vibrational frequencies of the clusters and structuralproperties of ice Ih crystal show the importance of accurately describing thevariation of the quadrupole moment with molecular structure.

Transferable Potential Function for Flexible H$_2$O Molecules Based on the Single Center Multipole Expansion