Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule.

The anharmonic force fields and spectroscopic constants of the electronic ground state (X̃1A') for the HAsO molecule are reported employing the MP2, B3LYP, B3P86, and B3PW91 methods with cc-pVQZ and cc-pV5Z basis sets. The calculated molecular geometries, rotational constants, vibrational frequencies, and anharmonic constants of the HAsO molecule are compared with the experimental data. It is found that the best agreement between the calculated results and experiment data is at the B3LYP/cc-pV5Z theoretical level. The predicted cubic and quartic force fields, vibration-rotation interaction constants, quartic and sextic centrifugal distortion constants, and Coriolis coupling constants of the HAsO molecule at the B3LYP/cc-pV5Z theoretical level are expected to be reliable.