Chemical Physics Letters, Vol.688, 33-36, 2017
Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach
Using the FPD composite approach of Peterson et. al. we calculate the permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) at the equilibrium geometries of their ground states. The dipole moment of PtF is estimated to be 3.421 Debye, being very close to the experimental value of 3.42(6) Debye. This research also suggests the ordering of dipole moments of PtX being proportional to the electronegativity of X. (C) 2017 Elsevier B.V. All rights reserved.
Keywords:Permanent electric dipole moment;Coupled cluster;Complete basis set;Composite approach;Spin-orbit coupling