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Sebastian, Eckert
Vinícius V. da Cruz
Faris Gel’mukhanov
Emelie, Ertan
Nina, Ignatova
Sergey, Polyutov
Rafael C. Couto
Mattis, Fondell
Marcus, Dantz
Brian, Kennedy
Thorsten, Schmitt
Annette, Pietzsch
Michael, Odelius
Alexander, Föhlisch
2019-07-01T07:29:27Z
2019-07-01T07:29:27Z
2018-05
Sebastian, Eckert. One-dimensional cuts through multidimensional potential-energy surfaces by tunable x rays [Текст] / Eckert Sebastian, Vinícius V. da Cruz, Faris Gel’mukhanov, Ertan Emelie, Ignatova Nina, Polyutov Sergey, Rafael C. Couto, Fondell Mattis, Dantz Marcus, Kennedy Brian, Schmitt Thorsten, Pietzsch Annette, Odelius Michael, Föhlisch Alexander // PHYSICAL REVIEW A. — 2018. — № 97. — С. 053410 (7)
24699926
https://link.aps.org/doi/10.1103/PhysRevA.97.053410
http://elib.sfu-kras.ru/handle/2311/111367
The concept of the potential-energy surface (PES) and directional reaction coordinates is the backbone of our description of chemical reaction mechanisms. Although the eigenenergies of the nuclear Hamiltonian uniquely link a PES to its spectrum, this information is in general experimentally inaccessible in large polyatomic systems. This is due to (near) degenerate rovibrational levels across the parameter space of all degrees of freedom, which effectively forms a pseudospectrum given by the centers of gravity of groups of close-lying vibrational levels. We show here that resonant inelastic x-ray scattering (RIXS) constitutes an ideal probe for revealing one-dimensional cuts through the ground-state PES of molecular systems, even far away from the equilibrium geometry, where the independent-mode picture is broken. We strictly link the center of gravity of close-lying vibrational peaks in RIXS to a pseudospectrum which is shown to coincide with the eigenvalues of an effective one-dimensional Hamiltonian along the propagation coordinate of the core-excited wave packet. This concept, combined with directional and site selectivity of the core-excited states, allows us to experimentally extract cuts through the ground-state PES along three complementary directions for the showcase H2O molecule.
One-dimensional cuts through multidimensional potential-energy surfaces by tunable x rays
Journal Article
Journal Article Preprint
053410 (7)
29.29
2019-07-01T07:29:27Z
10.1103/PhysRevA.97.053410
Институт нанотехнологий, спектроскопии и квантовой химии
Научно-исследовательская часть
PHYSICAL REVIEW A
Q1
Q1


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