Orthogonal trajectories of the electron density
Article first published online: 19 OCT 2004
Copyright © 1977 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Volume 12, Issue 4, pages 623–637, October 1977
How to Cite
Collard, K. and Hall, G. G. (1977), Orthogonal trajectories of the electron density. Int. J. Quantum Chem., 12: 623–637. doi: 10.1002/qua.560120404
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Accepted: 25 MAY 1977
- Manuscript Revised: 16 MAY 1977
- Manuscript Received: 26 JAN 1977
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.