### Abstract

The notion of a molecular network as a system of local density
maxima, connected by gradient paths, is extended from position
space and the underlying charge density to momentum and phase
space, and the momentum density and Husimi distribution,
respectively. Local maxima and gradient paths are identified in a
series of nine small hydrocarbonic molecules, and the resulting
"molecular graphs" are interpreted in terms of symmetry and
topology. For the example of a symmetric SN2 reaction, it is shown
that the topology of the Husimi function based graphs can be
useful for the classification of chemical species and their
change. In an appendix, a few relationships among elements of the
gradient and the Hessian of the Husimi distribution are derived
and briefly discussed.

Original language | English |
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Journal | Journal of Physical Chemistry |

Volume | 100 |

Pages (from-to) | 17807-17819 |

ISSN | 0022-3654 |

Publication status | Published - 1996 |

## Cite this

Schmider, H., & Ho, M. (1996). Molecular networks in Position, Momentum, and Phase Space: A
Case Study on Simple Hydrocarbons.

*Journal of Physical Chemistry*,*100*, 17807-17819.