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Cover Image, Volume 37, Issue 23
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24460
Subject(s) - polarizability , dipole , cover (algebra) , quadrupole , image (mathematics) , ab initio , physics , computer science , chemistry , molecule , computational chemistry , atomic physics , quantum mechanics , artificial intelligence , mechanical engineering , engineering
On page 2125 (DOI: 10.1002/jcc.24431 ), Oleksandr Loboda, Claude Millot, and co‐workers use ab initio calculations to determine the dipolar, dipole‐quadrupole, and quadrupolar static polarizability tensors of the water molecule as a function of OH bond lengths and HOH angle. The polarizability component surfaces are fitted by Taylor series expansion truncated at global order equal to 4. These functional forms could be useful for the accurate modeling of polarizability effects in quantum mechanical applications or in molecular dynamics simulations of water.