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. CeottoPrimo
;
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.File | Dimensione | Formato | |
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