Ab initio rovibrational spectra of , BeHD2+ and

摘要: An IC-MRCI ansatz has been used in conjunction with augmented quadruple-ζ basis sets to construct an 89-point potential energy surface of the ground electronic state . The equilibrium structure was predicted be C2v symmetry, possessing Be–H bond lengths 1.609 A and a H–Be–H angle 29.4°. A rational Pade analytical function fitted discrete grid yielding value 5.20 cm−1. It embedded t-coordinate Eckart–Watson Hamiltonian calculate vibrational rovibrational wave functions. For state, vibration-averaged were 1.647 A 29.2°, respectively. dipole moment 73 points transformed space-fixed frame. Rovibrational radiative properties calculated using this novel integration scheme.