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Ab initio rovibrational states of the D3h and C2v isotopomers of Li3+

✍ Scribed by Feng Wang; Ellak I. von Nagy-Felsobuki

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 549 KB
Volume: 51
Category: Article
ISSN: 1386-1425
DOI: 10.1016/0584-8539(95)01442-w

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✦ Synopsis

Rovibrational states for all four isotopomers of the ground electronic state of LiJ-have been calculated by a variational solution of the rectilinear displacement coordinate Eckart-Watson Hamiltonian. The rovibrational calculations were performed using a recently developed method based on a combination of a numerical finite-element method (FEM) with grid techniques, and took full account of anharmonicity and of Coriolis vibration-rotation coupling. The discrete ab initio potential energy surfaces of Searles and von Nagy-Felsobuki (J. Chem. Phys., 95, (1991) 1107, denoted SDCI/Full) and of Dunne et al. (Spectrochim. Acta Part A, 43 (1987) 699, denoted SDCI/FC) were employed. Our rovibrational energies of 7Li~-and 7Li26Li ÷ based on the older SDCI/FC potential converged to results which Henderson et al. (Spectrochim. Acta Part A, 44 (1988) 1287) obtained from that surface using a body-fixed scattering coordinate nuclear Hamiltonian. The differences between the results obtained from the SDCI/Full and SDCI/FC potential energy surfaces reflect the errors in the older (SDCI/FC) surface.

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