Abstract
We have obtained accurate static dipole polarizabilities and hyperpolarizabilities for BrCl from finite-field Møller–Plesset perturbation theory and coupled cluster calculations. Our best values for the dipole properties have been obtained at the CCSD(T) level of theory with a large [6s5p5d2f1g/5s4p4d2f1g] basis set and are dipole moment μ/ea0 = −0.1778, mean dipole polarizability and anisotropy Δα/e2a20Eh−1 = 20.44, mean first hyperpolarizability and second hyperpolarizability . At the same level of theory and with a [6s5p4d1f/5s4p3d1f] basis set, the above properties vary around the experimental bond length Re = 2.136 065 Å as
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