We show by a detailed computational experiment that the three-particle system of protonated oxygen allows us to study the behavior of curve crossings within the Born-Oppenheimer picture in terms of the relative strength of the couplings that exist between the relevant internal coordinates. In particular, we show that the one- and two-parameter seam found in the C-2V symmetry are reduced-dimensionality manifestations of an intersection that actually becomes a conical seam in the three-parameters C-s symmetry. We further show, then, that no trifurcation point exists in this case since the expected C-s seam of the AB(2)-type systems does not appear in the O2H+ species.

Internal coordinate couplings and symmetry properties: The search of a conical seam in protonated oxygen / M. Ceotto, F.A. Gianturco. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 105:21(2001 May 31), pp. 5197-5205. [10.1021/jp002748+]

Internal coordinate couplings and symmetry properties: The search of a conical seam in protonated oxygen

M. Ceotto
Primo
;
2001

Abstract

We show by a detailed computational experiment that the three-particle system of protonated oxygen allows us to study the behavior of curve crossings within the Born-Oppenheimer picture in terms of the relative strength of the couplings that exist between the relevant internal coordinates. In particular, we show that the one- and two-parameter seam found in the C-2V symmetry are reduced-dimensionality manifestations of an intersection that actually becomes a conical seam in the three-parameters C-s symmetry. We further show, then, that no trifurcation point exists in this case since the expected C-s seam of the AB(2)-type systems does not appear in the O2H+ species.
Geometric phase; charge-transfer; intersections; states; ozone; energies; dynamics; vicinity; ion; h-3
Settore CHIM/02 - Chimica Fisica
31-mag-2001
Article (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/66978
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