How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface.

Milan R Milovanović Jelena M Živković Dragan B Ninković Ivana M Stanković Snežana D Zarić

Published in: Physical chemistry chemical physics : PCCP (2020)

Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol-1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.

Keyphrases

low cost
high resolution
transition metal
molecular dynamics simulations