Affiliation:
1. Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52074 Aachen, Germany
Abstract
The concept of distinct bonds within molecules has proven to be successful in rationalizing chemical reactivity. However, bonds are not a well-defined physical concept, but rather vague entities, described by different and often contradicting models. With probability density analysis, which can—in principle—be applied to any wave function, bonds are recovered as spin-coupled positions within most likely electron arrangements in coordinate space. While the wave functions of many systems are dominated by a single electron arrangement that is built from two-center two-electron bonds, some systems require several different arrangements to be well described. In this work, a range of these multi-center bonded molecules are classified and investigated with probability density analysis. The results are compared with valence bond theory calculations and data from collision-induced dissociation experiments.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
3 articles.
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