Population analysis of pair densities: A new way of visualization of molecular structure

✍ Scribed by Robert Ponec; Karl Jug

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 674 KB
• Volume: 60
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)60:1<75::aid-qua8>3.0.co;2-2

✦ Synopsis

Linear and nonlinear pair population analysis is presented as a new means of the visualization of the bonding in molecules with complicated bonding patterns. The theory was applied to selected molecules which cannot be described by the simple model of two-center two-electron (2c-2e) bonds and special emphasis was put on the detection of multicenter bonding. The wave functions were generated by the semiempirical SINDOl method. The results give new insight into the role of three-and four-center contributions to bonding. The approach is suitable for semiempirical and ab initio wave functions at the self-consistent field (SCF) level.