A Calculation of the Rovibrational Spectra of the H~, H2d + and De H+ Molecules

Variationally exact rovibrational calculations are performed for the Hf , H2 D+ and D2 H+ molecules using two recent fits to the ab initio potential energy data of Burton et al. (1985, Molec. Phys., 55, 527). For the best surface, vibrational fundamentals are VAt = 3175cm -1 and v E = 2518 (2521)cm -1 for H~; v 1 =2989 (2992)cm -1, v2=2203cm -1, and v3= 2332cm -1 for H2 D+, and v 1 = 2733 (2737), v 2 = 1965, v 3 = 2027 for D2 H+ (where experimental results are given in parenthesis). Rotational constants, which agree well with the experimental constants, where available, are calculated for H~ and D2 H+. Results are presented for the (0, 1, 0) and (0, 0, 1) states of D2 H+ which are yet to be characterized experimentally.