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Orthogonal trajectories of the electron density
Author(s) -
Collard Kathleen,
Hall George G.
Publication year - 1977
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.560120404
Subject(s) - interpretation (philosophy) , virial theorem , statistical physics , relevance (law) , electron , orthogonal functions , physics , computational chemistry , theoretical physics , mathematics , quantum mechanics , chemistry , mathematical analysis , computer science , law , galaxy , political science , programming language
Abstract Functions of several variables, such as the electron density and the nuclear Born–Oppenheimer potential, may be analysed very effectively using orthogonal trajectories. In particular the behaviour of these trajectories at critical points of the functions is investigated in detail. The use of orthogonal trajectories in the virial partitioning of Bader and in the definition of reaction coordinates is extended. A chemical interpretation of the critical points is suggested. The relevance of catastrophe theory is illustrated.