Discretization to Avoid Singularities in Vibration-Rotation Hamiltonians: A Bisector Embedding for AB2 Triatomics
نویسندگان
چکیده
A previously proposed [Sutcliffe and Tennyson, Int. J. Quantum Chem. 29, 183 (199111 bodyfixed Hamiltonian is applied to A& systems in Radau coordinates with the x-axis embedded along the bisector of the angle. It is shown that by using a discrete variable representation for the angular coordinate it is possible to avoid singular regions of the Hamiltonian. A two-step variational procedure is used to obtain rotationally excited states of the system. The results of test calculations H2S and D2S with J = 0, l, 5, and 10 are discussed along with computer-usage characteristics.
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