Ab initio calculations on the multipole moments and dipole polarisabilities of the PO+ molecular ion (X1∑+)

The potential energy, dipole, quadrupole and octopole moments and dipole polarisabilities have been calculated at CASSCF level for the ground X1 ∑+ state of the PO+ molecular ion as a function of internuclear distance. Most of the electrical properties have not previously been calculated and show rapid variations around 5 a,u. due to a perturbation. The calculated vibrational frequency of 1410.4 cm-1 and the integrated IR absorption intensity of 984 cm2 mol-1 should lead towards the first observation of the vibrational spectrum. © 2001 Elsevier Science B.V.