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Basics of the time‐dependent wave‐packet propagation for photodissociations of polyatomic systems
Author(s) -
Baeck Kyoung Koo
Publication year - 2016
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.25088
Subject(s) - polyatomic ion , wave packet , network packet , computer science , quantum , operator (biology) , kinetic energy , physics , statistical physics , molecule , quantum mechanics , chemistry , computer network , biochemistry , repressor , transcription factor , gene
A brief background on the quantum wave‐packet propagation method for the study of photodissociation dynamics of polyatomic molecules is summarized as a short tutorial review. The main emphasis is on reasons to use the wave‐packet propagation method, followed by a description about basic considerations for practical application of the wave‐packet method to polyatomic molecules. The considerations are divided into six steps in the following sequence: (1) prerequisite information for related states, (2) search for critical points, (3) selection of coordinates and kinetic energy operator, (4) potential energy surface, (5) propagation of wave‐packet, and (6) analysis of the propagated results. Limitations of the present review and a very brief perspective are given as concluding remarks. © 2016 Wiley Periodicals, Inc.