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

✍ Scribed by Robert Ponec; Ramon Carbó-Dorca

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 149 KB
• Volume: 72
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)72:2<85::aid-qua1>3.0.co;2-y

✦ Synopsis

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.