✦ LIBER ✦

Equilibrium structure and potential-energy surface for the water cation

✍ Scribed by Esa Kauppi; Lauri Halonen

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 476 KB
Volume: 169
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)87065-y

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✦ Synopsis

Experimental vibrational and rotational data of the electronic ground state (X 2BI) of H20+ and D20+ are used to derive an equilibrium structure and a potential-energy surface for the water cation. The vibrational problem is solved variationally with an approximate curvilinear internal-coordinate Hamiltonian. The rotational motion is treated with perturbation theory by using theoretical expressions for (Y constants. Potential-energy parameters are optimized with the non-linear least-squares method.

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