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The electric dipole moment, polarizability, first and second dipole hyperpolarizability of HOF were determined via finite-field calculations with  ab initio  calculations of high predictive potential. Basis set sensibility and method dependence were systematically studied. We relied on a systematic sequence of prepared basis sets of Gaussian-type functions (GTF). A very large purpose-oriented, HOF-specific basis set yields  CCSD(T)  values ( SCF  results in parentheses) for the property invariants:  μ /ea 0  = 0.7374 (0.8503),  α ̅/e 2 a 0  2 E h  −1  = 11.77 (11.22),  Δα /e 2 a 0  2 E h  −1  = 5.95 (8.50),  β ̅/e 3 a 0  3 E h  −2  =− 13.8 (− 16.5) and  γ ̅/e 4 a 0  4 E h  −3  = 1099 (620).

zeitschrift für physikalische chemie

Electric (Hyper) Polarizability of the Hypofluorous Acid (HOF) from High-Level ab initio Calculations with Especially Designed Purpose-Oriented Basis Sets