Premium
Evaluation of a characteristic atomic radius by an ab initio method
Author(s) -
Yang ZhongZhi,
Davidson Ernest R.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:1<47::aid-qua5>3.0.co;2-3
Subject(s) - van der waals radius , atom (system on chip) , radius , van der waals force , atomic physics , ab initio , atomic radius , ionization , chemistry , electron , electronic correlation , physics , quantum mechanics , molecule , ion , computer security , computer science , embedded system
The MELD program is employed to evaluate the Slater average potential v (r) felt by an electron at the point r within an atom. The characteristic radius R of the atom is then defined by the classical turning point equation v (R) = −I , where I denotes the first ionization potential of the atom. The atomic radii defined in this way have a close correlation with the van der Waals atomic radii. © 1997 John Wiley & Sons, Inc.