Phys. Rev. A 71, 022707 (2005) [10 pages]Description of the lowest-energy surface of the CH+O system: Interpolation of ab initio configuration-interaction total energies by a tight-binding HamiltonianReceived 7 October 2004; published 11 February 2005 It is demonstrated that the potential-energy surface and the lowest-energy path for a polyatomic molecule (applied to the CH+O system) is accurately calculated via bond-length-dependent tight-binding Hamiltonian, fitted to ab initio configuration-interaction (CI) total energies. This Hamiltonian not only reproduces the CI energies accurately and efficiently, but also effectively recognizes and identifies CI energy values that may erroneously converge to excited states. The resulting normal mode frequencies are in very good agreement with experiment. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevA.71.022707
DOI:
10.1103/PhysRevA.71.022707
PACS:
34.20.−b
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