Novel approach to molecular similarity: Second-order similarity indices from geminal expansion of pair densities
Article first published online: 21 SEP 2004
Copyright © 1994 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Volume 49, Issue 1, pages 35–43, 5 January 1994
How to Cite
Strnad, M. and Ponec, R. (1994), Novel approach to molecular similarity: Second-order similarity indices from geminal expansion of pair densities. Int. J. Quantum Chem., 49: 35–43. doi: 10.1002/qua.560490106
- Issue published online: 21 SEP 2004
- Article first published online: 21 SEP 2004
- Manuscript Accepted: 10 AUG 1993
- Manuscript Revised: 1 JUN 1993
- Manuscript Received: 5 FEB 1993
The recently introduced second-order similarity index gAB was generalized by using the geminal and/or spingeminal expansion of pair densities that they are derived from. The comparison with previous related studies confirms that the generalization does increase the information content of new indices, especially in providing the information about the difference in the spin recoupling of pure singlet and triplet states of electron pairs. Analogously, as in previous studies, the approach was applied to the analysis of several selected pericyclic reactions and possible mechanistic implications arising from the increased information content are briefly discussed. © 1994 John Wiley & Sons, Inc.