Abstract
Ab initio self-consistent-field calculations using effective core potentials and polarized double-zeta basis sets are reported
for the arsenic compounds H3As, H3AsO, H3AsS, F3As, F3AsO, F3AsS, cis- and trans-H2AsOH, and HAsO. The calculated geometries, rotational constants, vibrational frequencies, Coriolis coupling constants, centrifugal distortion constants, infrared band intensities, and force fields are compared with the available experimental data. Good agreement is found in the case
of the known molecules, especially H3As and F3As, so that the predictions for the unknown molecules are expected to be realistic. The theoretical results confirm a recent spectroscopic identification of H3AsO, H2AsOH, and HAsO and suggest
reassignment of several observed frequencies.
