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Assessing the options for identifying critically important potential surface regions: Applications to nonadiabatic transitions
Author(s) -
Mishra Manoj K.,
Padmavathi D. A.,
Rabitz Herschel A.
Publication year - 1997
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/(sici)1097-461x(1997)63:1<121::aid-qua16>3.0.co;2-f
Subject(s) - adiabatic process , potential energy , coupling (piping) , sensitivity (control systems) , physics , potential energy surface , statistical physics , energy (signal processing) , matrix (chemical analysis) , classical mechanics , quantum mechanics , chemistry , ab initio , materials science , chromatography , electronic engineering , engineering , metallurgy
Results from close coupling sensitivity density‐based analyses are compared for some representative nonadiabatic collisions with those from Landau‐Zener‐Stueckelberg (LZS) and adiabatic analyses. These results seem to indicate that while for simple systems modeled by potential energy curves devoid of competing features LZS and adiabatic approaches also offer qualitatively correct insights these can be misleading for dynamics evolving on potential energy curves with competing features. The close‐coupling sensitivity densities seem to offer a more reliable guide for detailed understanding of the impact of structure in potential energy curves and coupling matrix elements in the collisional outcome. © 1997 John Wiley & Sons, Inc.