THEORETICAL ROTATIONAL VIBRATIONAL-SPECTRA OF THE X(3)B(1), A(1)A(1) AND B(1)B(1) STATES OF NH2+

The three-dimensional potential energy functions have been calculated from highly correlated multireference configuration interaction electronic wavefunctions for the XB-3(1), a1A1, and b1B-1(1) states of the NH2+ ion. For the quasi-linear electronic ground state this information and the electric dipole moment functions have been used to calculate spectroscopic constants, line intensities and rotationally resolved absorption spectra. For the a1A1-bB-1(1) bent/quasi-linear Renner-Teller system ro-vibronic energy levels have been obtained from a variational approach accounting for anharmonicity, rotation-vibration and electronic angular momenta coupling effects. The vibronic levels are given for energies up to 13 500 cm-1 for the bending levels and up to 8000 cm-1 for the stretching and combination levels.