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Hannover 2013 – scientific programme

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MO: Fachverband Molekülphysik

MO 4: Quantum Chemistry and Molecular Dynamics I

MO 4.6: Talk

Monday, March 18, 2013, 15:30–15:45, F 102

Exact Potential Energy Surfaces in the Presence of Cornical Intersections — •Seung Kyu Min1,2, Ali Abedi1,3, Kwang Soo Kim2, and Eberhard Gross1,31Max-Planck Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany — 2Center for Superfunctional Materials, Department of Chemistry, POSTECH, San 31, Hyojadong, Namgu, Pohang 790-784, Korea — 3European Theoretical Spectroscopy Facility (ETSF)

We study exact potential energy surfaces (EXPESs) that emerge from the exact factorization of the electron-nuclear wavefunction for the static case [1,2]. Employing model systems, we show that where two Born-Oppenheimer surfaces become degenerate at points of conical intersections, exact potential energy surfaces intersect along lines and behave similar to diabatic surfaces. Whereas, when a Born-Oppenheimer (BO) surface is far from other BO surfaces (adiabatic regime), the corresponding exact potential energy surfaces are on top of the BO one except for the region they display spikes at positions of nodes of BO vibrational states [3,4]. In addition, we show how the discontinuity of adiabatic electronic wavefunctions around conical intersections disappears in the exact treatment. We further discuss how this may shed light on our perception of the concept of the Berry phase in molecular systems. We furthermore present EXPESs for various nonadiabatic situations. [1] G. Hunter, Int. J. Quant. Chem. 9, 237 (1975). [2] N. I. Gidopoulos and E. K. U. Gross, arXiv:cond-mat/0502433 (2005). [3] G. Hunter, Int. J. Quant. Chem. 19, 755 (1981). [4] J. Czub and L. Wolniewicz, Mol. Phys. 36, 1301 (1978).

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