Theoretical study of XPO (XZH,F,Cl,Br) molecules: Structural and molecular properties

A theoretical study has been performed on the ground state of XPO systems, where XZH, F, Cl, and Br. Structural and molecular properties have been calculated at high level of theory: the CCSD(T) method in conjunction with a hierarchical series of correlation consistent basis sets has been employed. Extrapolation to complete basis set as well as core-valence and scalar relativistic effects have been considered. q 2005 Elsevier B.V. All rights reserved.