ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We have calculated the rovibronic structures which arise from the simultaneous radial and angular couplings among the lowest nine excited 1Σ+g, 1Πg, and 1Δg states in H2, D2, and T2. Using ab initio potential curves, adiabatic corrections, and nonadiabatic coupling functions wherever possible, we have solved the coupled vibronic equations for all bound states below the 1s+2l dissociation limit up to J=5 in H2 and D2, and up to J=7 in T2. The good agreement of the bulk of the data with spectroscopic results enables us to eliminate spurious assignments in old spectroscopic work (e.g., all old assignments involving the 4s O 1Σ+g state are spurious), and to make numerous new assignments. We present updated tables of spectroscopic term values for H2 and D2. The absolute energy errors of the ab initio Born–Oppenheimer energies around the minima of the potential curves appear to be at most of the order of the radiative energy corrections ((approximately-equal-to)0.1 cm−1) in the states 1σg2sσg E and (1σu)2 F, less than 1 cm−1 in the states 3dσ G, 3s H, and 3dπ I, less than 2 cm−1 in the 4s O state, and approximately 4 cm−1 in the 4dσ P state.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.468263
