Rotation-vibrational states of D2H+ computed using hyperspherical harmonics

Abstract

Using the RKJK potential surface highly excited rovibrational states of D₂H⁺ were calculated and characterized. Band origins are reported for energies up to 9300 cm^-1. Term values of the 11 lowest vibrational states are presented with J upto J = 10 for the vibrational states (v ₁,v ₂,v ₃) = (0,0,0) and (1,0,0),up to J = 8 for (0,1,0) and (0,0,1), up to J = 7 or J = 6 for (0,2,0), (2,0,0) and (0,3,0), and up to J = 4 for the states (0,0,2), (0,1,1), (1,1,0) and (1,0,1). Calculated transition frequencies for the ν1, ν2 and ν3 fundamental bands are compared with experimental data.