title: Dipole and quadrupole polarizabilities of the water molecule as a function of geometry.
abstract: Dipolar, dipole-quadrupole and quadrupole-quadrupole static polarizabilities of the water molecule have been determined by ab initio calculations at coupled cluster level of theory with single, double and perturbative triple excitations CCSD(T) with an aug-cc-pVTZ basis set using a finite field and field-gradient method. The geometry dependence of polarizability tensor components has been explored and modeled by power series expansion in bond length and angle variations up to sum of powers equal to 4. The results provide a very detailed description of the static polarizability of water up to quadrupolar rank which can be used for the test and development of novel accurate polarizable interaction potentials for modeling aqueous solutions. © 2016 Wiley Periodicals, Inc.
authors.affiliation: SRSMC UMR 7565, Faculté des Sciences et Technologies, Boulevard des Aiguillettes, BP 70239, Université de Lorraine, CNRS, Vandoeuvre-lès-Nancy, F-54506, France.
authors.forename: Oleksandr
authors.initials: O
authors.lastname: Loboda
authors.affiliation: SRSMC UMR 7565, Faculté des Sciences et Technologies, Boulevard des Aiguillettes, BP 70239, Université de Lorraine, CNRS, Vandoeuvre-lès-Nancy, F-54506, France.
authors.forename: Francesca
authors.initials: F
authors.lastname: Ingrosso
authors.affiliation: SRSMC UMR 7565, Faculté des Sciences et Technologies, Boulevard des Aiguillettes, BP 70239, Université de Lorraine, CNRS, Vandoeuvre-lès-Nancy, F-54506, France.
authors.forename: Manuel F
authors.initials: MF
authors.lastname: Ruiz-López
authors.affiliation: Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, Athens, 11635, Greece.
authors.forename: Heribert
authors.initials: H
authors.lastname: Reis
authors.affiliation: SRSMC UMR 7565, Faculté des Sciences et Technologies, Boulevard des Aiguillettes, BP 70239, Université de Lorraine, CNRS, Vandoeuvre-lès-Nancy, F-54506, France.
authors.forename: Claude
authors.initials: C
authors.lastname: Millot
keywords: ab initio calculations; dipolar polarizability; finite field method; quadrupolar polarizability; water molecule