Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice. 2014

S Casassa, and J Baima, and A Mahmoud, and B Kirtman
Dipartimento Chimica IFM and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università degli Studi di Torino, via P. Giuria 5, I-10125 Torino, Italy.

Electronic and vibrational contributions to the static and dynamic (hyper)polarizability tensors of ice XI and model structures of ordinary hexagonal ice have been theoretically investigated. Calculations were carried out by the finite field nuclear relaxation method for periodic systems (FF-NR) recently implemented in the CRYSTAL code, using the coupled-perturbed Kohn-Sham approach (CPKS) for evaluating the required electronic properties. The effect of structure on the static electronic polarizabilities (dielectric constants) and second-hyperpolarizabilities is minimal. On the other hand, the vibrational contributions to the polarizabilities were found to be significant. A reliable evaluation of these (ionic) contributions allows one to discriminate amongst ice phases characterized by different degrees of proton-order, primarily through differences caused by librational motions. Transverse static and dynamic vibrational (hyper)polarizabilities were found by extrapolating calculations for slabs of increasing size, in order to eliminate substantial surface contributions.

UI MeSH Term Description Entries

Related Publications

S Casassa, and J Baima, and A Mahmoud, and B Kirtman
June 2013, The Journal of chemical physics,
S Casassa, and J Baima, and A Mahmoud, and B Kirtman
October 2023, Journal of molecular modeling,
S Casassa, and J Baima, and A Mahmoud, and B Kirtman
June 2022, RSC advances,
S Casassa, and J Baima, and A Mahmoud, and B Kirtman
March 2015, The journal of physical chemistry letters,
S Casassa, and J Baima, and A Mahmoud, and B Kirtman
December 2011, Journal of physics. Condensed matter : an Institute of Physics journal,
S Casassa, and J Baima, and A Mahmoud, and B Kirtman
January 2014, Journal of physics. Condensed matter : an Institute of Physics journal,
S Casassa, and J Baima, and A Mahmoud, and B Kirtman
July 1996, Physical review. B, Condensed matter,
S Casassa, and J Baima, and A Mahmoud, and B Kirtman
August 1991, Physical review. B, Condensed matter,
S Casassa, and J Baima, and A Mahmoud, and B Kirtman
March 1995, Physical review. B, Condensed matter,
Copied contents to your clipboard!