The electron affinities of PF and PF2

摘要

Theoretical investigations of the adiabatic electron affinities of PF and PF2 have been carried out. Large basis sets were used in this research, ranging from TZ2Pf+diff up to aug-cc-pVQZ. The theoretical methods applied here were Hartree-Fock self-consistent-held (SCF) theory, single and double excitation configuration interaction (CISD), single and double excitation coupled cluster (CCSD), and the CCSD(T) method, which adds perturbatively the connected triple excitations to the CCSD method. The results of this investigation show that three theoretical methods, DZP++ BHLYP, G2, and aug-cc-pVQZ CCSD(T) provide excellent agreement with each other for the adiabatic electron affinities of PF and PF2. The high level of theory used in this research suggests that the adiabatic electron affinity of PF is about 0.75 eV, and that of PF2 is about 0.76 eV. These predictions are in contrast to the experimental values of 3.4 eV (for PF) and 1.4-1.6 eV (for PF2). (C) 1998 American Institute of Physics. [S0021-9606(98)01703-6]. [References: 31]