Topology of the adiabatic potential energy surfaces for the resonance states of the water anion | Zendy

Daniel J. Haxton | Zendy; T. N. Rescigno | Zendy; C. W. McCurdy | Zendy

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Topology of the adiabatic potential energy surfaces for the resonance states of the water anion

Author(s) -

Daniel J. Haxton,

T. N. Rescigno,

C. W. McCurdy

Publication year - 2005

Publication title -

physical review a

Language(s) - English

Resource type - Journals

eISSN - 1094-1622

pISSN - 1050-2947

DOI - 10.1103/physreva.72.022705

Subject(s) - physics , conical intersection , resonance (particle physics) , shape resonance , atomic physics , adiabatic process , scattering , asymptote , degeneracy (biology) , ab initio , topology (electrical circuits) , ab initio quantum chemistry methods , bound state , feshbach resonance , potential energy , quantum mechanics , geometry , molecule , bioinformatics , mathematics , combinatorics , biology

The potential energy surfaces corresponding to the long-lived fixed-nuclei electron scattering resonances of H{sub 2}O relevant to the dissociative electron attachment process are examined using a combination of ab initio scattering and bound-state calculations. These surfaces have a rich topology, characterized by three main features: a conical intersection between the {sup 2}A{sub 1} and {sup 2}B{sub 2} Feshbach resonance states; charge-transfer behavior in the OH ({sup 2}{Pi}) + H{sup -} asymptote of the {sup 2}B{sub 1} and {sup 2}A{sub 1} resonances; and an inherent double-valuedness of the surface for the {sup 2}B{sub 2} state the C{sub 2v} geometry, arising from a branch-point degeneracy with a {sup 2}B{sub 2} shape resonance. In total, eight individual seams of degeneracy among these resonances are located

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