Ab initio rovibrational spectra of BeH22+, BeHD2+ and BeD22+

作者：Page Alister J; Von Nagy Felsobuki Ellak I^*

来源：Molecular Physics, 2007, 105(19-22): 2527-2539.

DOI：10.1080/00268970701551872

• IC-MRCI
• Ab initio property surfaces
• ro-vibrational spectra
• beryllium dihydride dication

An IC-MRCI ansatz has been used in conjunction with augmented quadruple-zeta basis sets to construct an 89-point potential energy surface of the ground electronic state of BeH22+ . The equilibrium structure was predicted to be of C-2v symmetry, possessing Be-H bond lengths of 1.609 angstrom and a H-Be-H bond angle of 29.4 degrees. A rational Pade analytical function was fitted to the discrete IC-MRCI grid yielding a(chi(2))(1/2) value of 5.20 cm(-1). It was embedded in the t-coordinate Eckart-Watson Hamiltonian to calculate vibrational and rovibrational wave functions. For the vibrational ground state, the vibration-averaged bond lengths and angle were 1.647 angstrom and 29.2 degrees, respectively. An embedded analytical IC-MRCI dipole moment function fitted to 73 discrete points was transformed to the space-fixed frame. Rovibrational radiative properties were calculated using this surface in conjunction with a novel integration scheme.

• 出版日期2007