Some definitions of atomic regions in molecules and solids

✍ Scribed by S. Srebrenik; R. Pauncz; H. Weinstein

• Publisher: Elsevier Science
• Year: 1975
• Tongue: English
• Weight: 813 KB
• Volume: 32
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(75)85206-7

✦ Synopsis

Mathematical formulationsare presented,for t!!e construction of two different partitioning surfaces in molecular and : solid systems. A surface which divides the electron charge density P inta atomic or fragmental regions is obtained by proc-ding from a local minimum in the direction defined by the requirement for niinirnal IVpl at each equidensity curve. An dt&tk partitidning into regions containing ec& numbers of elections and positive charges is shown to be obtained by a surface constructed in the direction of VU, where U the electrostatic patential generated by the system. The method is exemplified for the simple cases of LiF, HF and IX-I. Ractiul applications for the proposed'surfaces and the additivity of I' theresulting fragments are discussed.