Structure and bonding study of the P2 + P2+ system

[[abstract]]The structures of P2 + P2+ were studied with ab initio calculations at the ROHF and UHF levels with the 6-31G* basis set. The geometries and dissociation energies for the four selected structures-collinear, T-shaped, regular trapezoid, and elongated tetrahedral-were studied in comparison with N2 + N2+. The trade-off of the intramolecular pi bond for the intermolecular sigma bond for the P4+ system results in its larger dissociation energies and more substantial changes in bond distances than those in the N4+ system.[[fileno]]2010321010028[[department]]化學