Chemical bonds from the condition of minimal pair fluctuation: Correlated case

Abstract:

A novel approach connecting the intuitive idea of chemical bond with a quantum mechanical description is developed. Starting from a previous analysis based on SCF pair densities, a study of the electron-pair fluctuation is performed. The method requires the knowledge of the correlated pair density, and the minimization of bond fluctuations was done through a Jacobi elementary rotation scheme. A parallelism between pair fluctuation and bond breaking is found when fluctuations over the bond distance are studied. An abrupt change of fluctuation around a critical value of distance is found, precluding the possible association of bond breaking with a sharp rather than a smooth process. The results also confirm the importance of the electron-pairing Lewis model. © 1999 John Wiley & Sons, Inc.

Año de publicación:

1999

Keywords:

Fuente:

scopus