VIBRATIONAL MOTION IN THE X(3)E(G)- STATE OF N3+

We have generated an ab initio near-equilibrium three-dimensional potential energy function for the X3SIGMA(g)- state of N3+ using highly correlated multireference configuration interaction wavefunctions. The nuclear motion problem has been solved variationally and the vibrational energy levels up to 3000 cm-1 are given. The antisymmetric stretch wavenumber has been calculated to be 929 cm-1, and the symmetric stretch wavenumber to be 1190 cm-1, in opposite order to that calculated previously. The flat shape of the potential along the asymmetric displacement coordinate leads to strong anharmonic resonances.