J. Weber, M. Yoshimine, et al.
The Journal of Chemical Physics
For the X̃ 3B1, ã1A1 and b̃ 1B1 electronic states of the NH2+ molecular ion we have calculated ab initio points on the potential energy surfaces using a complete second-order configuration interaction calculation for the six valence electrons. For the X̃ and ã states the rotation-vibration energies were calculated from these surfaces using the MORBID Hamiltonian. For the X̃ state we obtain re = 1.0338 Å, αe = 153.17°, and a barrier to linearity of only 209 cm-1. Our best estimate for the vibrational frequencies are ν1 = 3118 cm-1, ν2 = 918 cm-1 and ν3 = 3363 cm-1. For the ã state we obtain re = 1.0510 Å, αe = 108.37°, ν1 = 3027 cm-1, ν2 = 1289 cm-1, and ν3 = 3111 cm-1. © 1987.
J. Weber, M. Yoshimine, et al.
The Journal of Chemical Physics
A.D. McLean, G.H. Loew, et al.
Molecular Physics
M. Yoshimine, A.D. McLean, et al.
Journal of Chemical Physics
A.D. McLean, B.H. Lengsfield III, et al.
The Journal of Chemical Physics