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- W2557272954 endingPage "514" @default.
- W2557272954 startingPage "499" @default.
- W2557272954 abstract "The theoretical description of observables in attosecond pump–probe experiments requires a good representation of the system’s ionization continuum. For polyelectronic molecules, however, this is still a challenge, due to the complicated short-range structure of correlated electronic wave functions. Whereas quantum chemistry packages (QCP) implementing sophisticated methods to compute bound electronic molecular states are well-established, comparable tools for the continuum are not widely available yet. To tackle this problem, we have developed a new approach that, by means of a hybrid Gaussian-B-spline basis, interfaces existing QCPs with close-coupling scattering methods. To illustrate the viability of this approach, we report results for the multichannel ionization of the helium atom and of the hydrogen molecule that are in excellent agreement with existing accurate benchmarks. These findings, together with the versatility of QCPs to describe a broad range of chemical systems, indicate that this is a valid approach to study the ionization of polyelectronic systems in which correlation and exchange symmetry play a major role." @default.
- W2557272954 created "2016-12-08" @default.
- W2557272954 creator A5014659360 @default.
- W2557272954 creator A5042668577 @default.
- W2557272954 creator A5056067251 @default.
- W2557272954 creator A5063824653 @default.
- W2557272954 creator A5065517408 @default.
- W2557272954 creator A5069696589 @default.
- W2557272954 date "2017-01-06" @default.
- W2557272954 modified "2023-10-16" @default.
- W2557272954 title "Hybrid-Basis Close-Coupling Interface to Quantum Chemistry Packages for the Treatment of Ionization Problems" @default.
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