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Wave packet dynamics on multiply‐valued potential surfaces: Report on work in progress
Author(s) -
Hall Benjamin,
Deumens Erik,
Öhrn Yngve,
Sabin John R.
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23190
Subject(s) - wave packet , degrees of freedom (physics and chemistry) , quantum , potential energy surface , work (physics) , electron , quantum dynamics , atom (system on chip) , surface (topology) , physics , scattering , dynamics (music) , quantum mechanics , differential (mechanical device) , molecular dynamics , atomic physics , statistical physics , classical mechanics , mathematics , computer science , molecule , geometry , thermodynamics , embedded system , acoustics
A perennial problem in quantum scattering calculations is reducing the 3 N degrees of freedom (three for each atom or electron present) to a more computationally manageable number, while still retaining the information present in each degree of freedom. We present a method of extracting a nonadiabatic, multiply‐valued potential‐energy surface from electron nuclear dynamics (Deumens et al., Rev Mod Phys, 1994, 66, 917) trajectories; we then perform nuclear wave packet dynamics on that surface and calculate differential cross sections for two‐center, one‐active‐electron systems. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
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