期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 37, 期 23, 页码 2125-2132出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.24431
关键词
ab initio calculations; dipolar polarizability; quadrupolar polarizability; finite field method; water molecule
资金
- French ANR (QUANTEAU project) [ANR-12-BS08-0010-03]
- University of Lorraine
- CNRS
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. (c) 2016 Wiley Periodicals, Inc.
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