title: Structures, binding energies, and spin-spin coupling constants of geometric isomers of pnicogen homodimers (PHFX)2, X = F, Cl, CN, CH3, NC.
abstract: Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to determine the structures and binding energies of homodimers (PHFX)(2) for X = F, Cl, CN, CH(3), and NC. Geometric isomers of these complexes with C(i) symmetry exist, which are differentiated in terms of the nature of the atoms (F-P···P-F, H-P···P-H, or A-P···P-A, with A being the atom of X directly bonded to P), which approach a nearly linear alignment. Of these, isomers having F-P···P-F linear are the most stable. Binding energies, intermolecular distances, and EOM-CCSD spin-spin coupling constants are sensitive to both the nature of X and the atoms that assume the linear alignment.
authors.affiliation: Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555, USA. jedelbene@ysu.edu
authors.forename: Janet E
authors.initials: JE
authors.lastname: Del Bene
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: Goar
authors.initials: G
authors.lastname: Sanchez-Sanz
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D003486:Cyanides / Q000737:chemistry; D019281:Dimerization; D006219:Halogens / Q000737:chemistry; D006860:Hydrogen Bonding; D007536:Isomerism; D007700:Kinetics; D008958:Models, Molecular; D015394:Molecular Structure; D010758:Phosphorus / Q000737:chemistry*; D017553:Phosphorus Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D003486:Cyanides; D006219:Halogens; D017553:Phosphorus Compounds; D010758:Phosphorus