A calculation of the rovibrational spectra of the H3/ , H2D and D2H molecules
Titel:
A calculation of the rovibrational spectra of the H3/ , H2D and D2H molecules
Auteur:
Tennyson, Jonathan Sutcliffe, Brian T.
Verschenen in:
Molecular physics
Paginering:
Jaargang 56 (1985) nr. 5 pagina's 1175-1183
Jaar:
1985-12-10
Inhoud:
Variationally exact rovibrational calculations are performed for the H3/+, H2D+ and D2H+ 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 vA1 = 3175 cm-1 and vE = 2518 (2521) cm-1 for H3/+; v1 = 2989 (2992) cm-1, v2 = 2203 cm-1, and v3 = 2332 cm-1 for H2D+, and v1 = 2733 (2737), v2 = 1965, v3 = 2027 for D2H+ (where experimental results are given in parenthesis). Rotational constants, which agree well with the experimental constants, where available, are calculated for H3/+ and D2H+. Results are presented for the (0, 1, 0) and (0, 0, 1) states of D2H+ which are yet to be characterized experimentally.
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